CID 162370990
(2-oxoindol-3-yl)acetyl-coa
Structural Information
- Molecular Formula
- C31H43N8O18P3S
- 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)CC4C5=CC=CC=C5NC4=O)O
- InChI
- InChI=1S/C31H43N8O18P3S/c1-31(2,25(43)29(45)34-8-7-20(40)33-9-10-61-21(41)11-17-16-5-3-4-6-18(16)38-28(17)44)13-54-60(51,52)57-59(49,50)53-12-19-24(56-58(46,47)48)23(42)30(55-19)39-15-37-22-26(32)35-14-36-27(22)39/h3-6,14-15,17,19,23-25,30,42-43H,7-13H2,1-2H3,(H,33,40)(H,34,45)(H,38,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,19-,23-,24-,25+,30-/m1/s1
- InChIKey
- FNICQZVXFBLDDL-KAXUAMJNSA-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-(2-oxo-1,3-dihydroindol-3-yl)ethanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 941.17018 | 273.8 |
[M+Na]+ | 963.15212 | 279.6 |
[M-H]- | 939.15562 | 273.0 |
[M+NH4]+ | 958.19672 | 275.0 |
[M+K]+ | 979.12606 | 275.9 |
[M+H-H2O]+ | 923.16016 | 256.9 |
[M+HCOO]- | 985.16110 | 275.7 |
[M+CH3COO]- | 999.17675 | 278.5 |
[M+Na-2H]- | 961.13757 | 271.1 |
[M]+ | 940.16235 | 278.3 |
[M]- | 940.16345 | 278.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.