CID 101465
22-oxocholesterol
Structural Information
- Molecular Formula
- C27H44O2
- SMILES
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)C
- InChI
- InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
- InChIKey
- ZJIBAMHOAQWYSE-CNXJXGGASA-N
- Compound name
- (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 401.34142 | 206.7 |
[M+Na]+ | 423.32336 | 207.6 |
[M-H]- | 399.32686 | 208.0 |
[M+NH4]+ | 418.36796 | 225.3 |
[M+K]+ | 439.29730 | 201.8 |
[M+H-H2O]+ | 383.33140 | 200.5 |
[M+HCOO]- | 445.33234 | 210.2 |
[M+CH3COO]- | 459.34799 | 227.6 |
[M+Na-2H]- | 421.30881 | 199.9 |
[M]+ | 400.33359 | 199.8 |
[M]- | 400.33469 | 199.8 |