CID 196065

7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)CO)[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/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
UCVRZTRGVBWBPR-SSGCBCEYSA-N
Compound name
(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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
2
Annotation Hits

1
References

0
Patents

434.3396 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 210.5
[M+Na]+ 457.32882 215.0
[M+NH4]+ 452.37342 219.7
[M+K]+ 473.30276 207.7
[M-H]- 433.33232 210.1
[M+Na-2H]- 455.31427 207.4
[M]+ 434.33905 210.9
[M]- 434.34015 210.9
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

No patent data available for this compound.