RI01714051 | ppGpp,2TMS,isomer#6 | JsmolC[Si](C)(C)N(C1=NC2=C(N=CN2C2OC(COP(=O)([O-])OP(=O)([O-])O)C(OP(=O)([O-])OP(=O)([O-])[O-])C2O)C(=O)[NH]1)[Si](C)(C)C | TMS | 741.9997 | Standard non polar | 4291.9727 |
RI01714050 | ppGpp,2TMS,isomer#5 | JsmolC[Si](C)(C)OP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)C(O)C1OP(=O)([O-])OP(=O)([O-])[O-] | TMS | 741.9997 | Standard non polar | 4205.3486 |
RI01714049 | ppGpp,2TMS,isomer#4 | JsmolC[Si](C)(C)NC1=NC2=C(N=CN2C2OC(COP(=O)([O-])OP(=O)([O-])O[Si](C)(C)C)C(OP(=O)([O-])OP(=O)([O-])[O-])C2O)C(=O)[NH]1 | TMS | 741.9997 | Standard non polar | 4218.715 |
RI01714048 | ppGpp,2TMS,isomer#3 | JsmolC[Si](C)(C)OC1C(OP(=O)([O-])OP(=O)([O-])[O-])C(COP(=O)([O-])OP(=O)([O-])O)OC1N1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O | TMS | 741.9997 | Standard non polar | 4070.7534 |
RI01714047 | ppGpp,2TMS,isomer#2 | JsmolC[Si](C)(C)NC1=NC2=C(N=CN2C2OC(COP(=O)([O-])OP(=O)([O-])O)C(OP(=O)([O-])OP(=O)([O-])[O-])C2O[Si](C)(C)C)C(=O)[NH]1 | TMS | 741.9997 | Standard non polar | 4073.0742 |
RI01714046 | ppGpp,2TMS,isomer#1 | JsmolC[Si](C)(C)OC1C(OP(=O)([O-])OP(=O)([O-])[O-])C(COP(=O)([O-])OP(=O)([O-])O[Si](C)(C)C)OC1N1C=NC2=C1N=C(N)[NH]C2=O | TMS | 741.9997 | Standard non polar | 4067.098 |
RI01714045 | polyneuridine aldehyde,1TBDMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | TBDMS | 464.2495 | Standard polar | 3849.0723 |
RI01714044 | polyneuridine aldehyde,1TMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12 | TMS | 422.2026 | Standard polar | 3788.668 |
RI01714043 | polyneuridine aldehyde,1TBDMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | TBDMS | 464.2495 | Semi standard non polar | 3088.8645 |
RI01714042 | polyneuridine aldehyde,1TMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12 | TMS | 422.2026 | Semi standard non polar | 2909.2395 |
RI01714041 | polyneuridine aldehyde,1TBDMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | TBDMS | 464.2495 | Standard non polar | 3068.7925 |
RI01714040 | polyneuridine aldehyde,1TMS,isomer#1 | JsmolCC=C1CN2C3CC1C(C=O)(C(=O)OC)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12 | TMS | 422.2026 | Standard non polar | 2837.0725 |
RI01714039 | phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | TBDMS | 845.2166 | Standard polar | 5067.3613 |
RI01714038 | phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C(C)(C)C | TBDMS | 731.1301 | Standard polar | 5423.434 |
RI01714037 | phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C(C)(C)C | TBDMS | 731.1301 | Standard polar | 5620.1694 |
RI01714036 | phosphoadenosine-5'-phosphosulfate,3TMS,isomer#1 | JsmolC[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | TMS | 719.0757 | Standard polar | 5132.082 |
RI01714035 | phosphoadenosine-5'-phosphosulfate,2TMS,isomer#2 | JsmolC[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C | TMS | 647.0362 | Standard polar | 5582.779 |
RI01714034 | phosphoadenosine-5'-phosphosulfate,2TMS,isomer#1 | JsmolC[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C | TMS | 647.0362 | Standard polar | 5696.079 |
RI01714033 | phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | TBDMS | 845.2166 | Semi standard non polar | 3872.9385 |
RI01714032 | phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C(C)(C)C | TBDMS | 731.1301 | Semi standard non polar | 3771.0024 |
RI01714031 | phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C(C)(C)C | TBDMS | 731.1301 | Semi standard non polar | 3727.9272 |
RI01714030 | phosphoadenosine-5'-phosphosulfate,3TMS,isomer#1 | JsmolC[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | TMS | 719.0757 | Semi standard non polar | 3368.115 |
RI01714029 | phosphoadenosine-5'-phosphosulfate,2TMS,isomer#2 | JsmolC[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C | TMS | 647.0362 | Semi standard non polar | 3403.0347 |
RI01714028 | phosphoadenosine-5'-phosphosulfate,2TMS,isomer#1 | JsmolC[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C | TMS | 647.0362 | Semi standard non polar | 3369.1357 |
RI01714027 | phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | TBDMS | 845.2166 | Standard non polar | 4758.1406 |