CID 172407859
24-methylpentacosanoyl-coa
Structural Information
- Molecular Formula
- C47H86N7O17P3S
- SMILES
- CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
- InChI
- InChI=1S/C47H86N7O17P3S/c1-35(2)25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-38(56)75-30-29-49-37(55)27-28-50-45(59)42(58)47(3,4)32-68-74(65,66)71-73(63,64)67-31-36-41(70-72(60,61)62)40(57)46(69-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,57-58H,5-32H2,1-4H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
- InChIKey
- JGTNQIKTVBXPHL-CPIGOPAHSA-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] 24-methylpentacosanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1146.5086 | 326.1 |
[M+Na]+ | 1168.4905 | 330.8 |
[M-H]- | 1144.4940 | 326.0 |
[M+NH4]+ | 1163.5351 | 326.7 |
[M+K]+ | 1184.4645 | 321.5 |
[M+H-H2O]+ | 1128.4986 | 308.0 |
[M+HCOO]- | 1190.4995 | 326.4 |
[M+CH3COO]- | 1204.5152 | 328.0 |
[M+Na-2H]- | 1166.4760 | 331.8 |
[M]+ | 1145.5008 | 329.8 |
[M]- | 1145.5018 | 329.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.