CID 44263831
(24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-coa
Structural Information
- Molecular Formula
- C48H80N7O21P3S
- 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([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
- InChI
- InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
- InChIKey
- PXHZOQNODUPJKC-MTLGCJAASA-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)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1216.4414 | 327.7 |
| [M+Na]+ | 1238.4233 | 331.4 |
| [M-H]- | 1214.4268 | 330.3 |
| [M+NH4]+ | 1233.4679 | 328.9 |
| [M+K]+ | 1254.3973 | 327.8 |
| [M+H-H2O]+ | 1198.4314 | 311.0 |
| [M+HCOO]- | 1260.4323 | 328.4 |
| [M+CH3COO]- | 1274.4480 | 329.8 |
| [M+Na-2H]- | 1236.4088 | 336.1 |
| [M]+ | 1215.4336 | 330.8 |
| [M]- | 1215.4346 | 330.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.