CID 131752655

(3alpha,5alpha,22r,23r)-cholestane-3,22,23-triol

Structural Information

Molecular Formula
C27H48O3
SMILES
CC(C)CC(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O
InChI
InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3
InChIKey
FHSVMYDBGPVTTJ-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

420.36035 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 212.0
[M+Na]+ 443.34957 210.4
[M-H]- 419.35307 210.0
[M+NH4]+ 438.39417 228.3
[M+K]+ 459.32351 205.3
[M+H-H2O]+ 403.35761 207.3
[M+HCOO]- 465.35855 209.9
[M+CH3COO]- 479.37420 227.5
[M+Na-2H]- 441.33502 203.0
[M]+ 420.35980 201.9
[M]- 420.36090 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.