CID 171116473
3b,7b,24r-trihydroxycholest-5-en-(25r)26-oyl-coa
Structural Information
- Molecular Formula
- C48H78N7O20P3S
- SMILES
- C[C@H](CC[C@H]([C@@H](C)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C=C7[C@@]6(CC[C@@H](C7)O)C)O)C
- InChI
- InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h20,23-26,28-34,36,38-40,44,56-58,60-61H,7-19,21-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,28+,29-,30+,31+,32-,33+,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
- InChIKey
- UQZHNACLWRPGLP-SZPQPUAQSA-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] (2R,3R,6R)-6-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1198.4308 | 323.0 |
[M+Na]+ | 1220.4127 | 327.5 |
[M-H]- | 1196.4162 | 325.7 |
[M+NH4]+ | 1215.4573 | 324.6 |
[M+K]+ | 1236.3867 | 323.2 |
[M+H-H2O]+ | 1180.4208 | 305.9 |
[M+HCOO]- | 1242.4217 | 324.2 |
[M+CH3COO]- | 1256.4374 | 325.7 |
[M+Na-2H]- | 1218.3982 | 330.8 |
[M]+ | 1197.4230 | 328.9 |
[M]- | 1197.4240 | 328.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.