CID 86583443
9-decenoyl-coa(4-)
Structural Information
- Molecular Formula
- C31H52N7O17P3S
- 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)CCCCCCCC=C)O
- InChI
- InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
- InChIKey
- BDHWPVPKCWWQPF-HSJNEKGZSA-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] dec-9-enethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 920.24263 | 274.6 |
[M+Na]+ | 942.22457 | 279.1 |
[M-H]- | 918.22807 | 273.6 |
[M+NH4]+ | 937.26917 | 275.2 |
[M+K]+ | 958.19851 | 272.4 |
[M+H-H2O]+ | 902.23261 | 258.0 |
[M+HCOO]- | 964.23355 | 276.0 |
[M+CH3COO]- | 978.24920 | 278.9 |
[M+Na-2H]- | 940.21002 | 277.4 |
[M]+ | 919.23480 | 276.5 |
[M]- | 919.23590 | 276.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.