PubChemLite - (3alpha,5alpha,22r,23r)-cholestane-3,22,23-triol (C27H48O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	421.36763	208.8
[M+Na]+	443.34957	212.3
[M+NH4]+	438.39417	218.6
[M+K]+	459.32351	205.7
[M-H]-	419.35307	208.6
[M+Na-2H]-	441.33502	205.9
[M]+	420.35980	209.1
[M]-	420.36090	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

208.8

[M+Na]+

443.34957

212.3

[M+NH4]+

438.39417

218.6

[M+K]+

459.32351

205.7

[M-H]-

419.35307

208.6

[M+Na-2H]-

441.33502

205.9

[M]+

420.35980

209.1

[M]-

420.36090

209.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe