CID 131769843

5beta-cholestane-3alpha,7alpha,27-triol

Structural Information

Molecular Formula
C27H48O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C[C@@H]4[C@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,26-,27-/m1/s1
InChIKey
UROPIWALBBMYRP-GWEYAUKASA-N
Compound name
(3S,5R,7S,8S,9R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

420.36035 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 207.2
[M+Na]+ 443.34957 211.8
[M+NH4]+ 438.39417 217.2
[M+K]+ 459.32351 204.4
[M-H]- 419.35307 207.1
[M+Na-2H]- 441.33502 205.4
[M]+ 420.35980 207.9
[M]- 420.36090 207.9
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.