CID 9543208
2-hydroxycyclohexane-1-carbonyl-coa
Structural Information
- Molecular Formula
- C28H46N7O18P3S
- SMILES
- CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O)O
- InChI
- InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1
- InChIKey
- OIFANTIHESWSAR-AZKLLKNGSA-N
- Compound name
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxycyclohexane-1-carbothioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 894.19058 | 265.9 |
[M+Na]+ | 916.17252 | 269.9 |
[M-H]- | 892.17602 | 265.0 |
[M+NH4]+ | 911.21712 | 266.5 |
[M+K]+ | 932.14646 | 265.1 |
[M+H-H2O]+ | 876.18056 | 249.0 |
[M+HCOO]- | 938.18150 | 267.5 |
[M+CH3COO]- | 952.19715 | 270.5 |
[M+Na-2H]- | 914.15797 | 269.8 |
[M]+ | 893.18275 | 267.0 |
[M]- | 893.18385 | 267.0 |