CID 5284286
3,7-dioxo-5alpha-cholestan-26-oic acid
Structural Information
- Molecular Formula
- C27H42O4
- SMILES
- C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C)C
- InChI
- InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,20-,21+,22+,24+,26+,27-/m1/s1
- InChIKey
- OUQMLKCDAUAMKU-RYPQTBJDSA-N
- Compound name
- (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 431.31560 | 209.3 |
[M+Na]+ | 453.29754 | 210.2 |
[M-H]- | 429.30104 | 210.3 |
[M+NH4]+ | 448.34214 | 226.5 |
[M+K]+ | 469.27148 | 205.0 |
[M+H-H2O]+ | 413.30558 | 203.8 |
[M+HCOO]- | 475.30652 | 211.9 |
[M+CH3COO]- | 489.32217 | 232.3 |
[M+Na-2H]- | 451.28299 | 202.1 |
[M]+ | 430.30777 | 203.0 |
[M]- | 430.30887 | 203.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.