CID 5284271

7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
InChI
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
HHVQPBXBALLUDF-QORHGLQKSA-N
Compound name
(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

14
Patents

418.3447 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 209.5
[M+Na]+ 441.33392 210.9
[M-H]- 417.33742 209.6
[M+NH4]+ 436.37852 227.2
[M+K]+ 457.30786 204.9
[M+H-H2O]+ 401.34196 204.3
[M+HCOO]- 463.34290 211.1
[M+CH3COO]- 477.35855 229.7
[M+Na-2H]- 439.31937 202.0
[M]+ 418.34415 202.4
[M]- 418.34525 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe