CID 101661200
2-hydroxytetradecanoyl-coa
Structural Information
- Molecular Formula
- C35H62N7O18P3S
- SMILES
- CCCCCCCCCCCCC(C(=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)O
- InChI
- InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(43)34(48)64-18-17-37-25(44)15-16-38-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)42-22-41-26-30(36)39-21-40-31(26)42/h21-24,27-29,33,43,45-46H,4-20H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23?,24-,27-,28-,29+,33-/m1/s1
- InChIKey
- FTHAAWMGKVTJIF-UCXPIXOESA-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-hydroxytetradecanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 994.31578 | 290.2 |
[M+Na]+ | 1016.2977 | 294.1 |
[M-H]- | 992.30122 | 289.9 |
[M+NH4]+ | 1011.3423 | 290.7 |
[M+K]+ | 1032.2717 | 287.3 |
[M+H-H2O]+ | 976.30576 | 273.1 |
[M+HCOO]- | 1038.3067 | 291.2 |
[M+CH3COO]- | 1052.3224 | 293.7 |
[M+Na-2H]- | 1014.2832 | 294.8 |
[M]+ | 993.30795 | 292.4 |
[M]- | 993.30905 | 292.4 |
Literature stripe
No literature data available for this compound.