PubChemLite - 5beta-cholestan-3alpha,7alpha,26-triol (C27H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)CO)C1CCC2[C@@]1(CCC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChIKey

OQIJRBFRXGIHMI-KZQGXEQDSA-N

Compound name

(3R,7R,10S,13R)-17-[(2R)-7-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

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	212.0
[M+Na]+	443.34957	211.9
[M-H]-	419.35307	210.4
[M+NH4]+	438.39417	228.8
[M+K]+	459.32351	205.6
[M+H-H2O]+	403.35761	206.7
[M+HCOO]-	465.35855	212.0
[M+CH3COO]-	479.37420	226.8
[M+Na-2H]-	441.33502	204.6
[M]+	420.35980	203.5
[M]-	420.36090	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

212.0

[M+Na]+

443.34957

211.9

[M-H]-

419.35307

210.4

[M+NH4]+

438.39417

228.8

[M+K]+

459.32351

205.6

[M+H-H2O]+

403.35761

206.7

[M+HCOO]-

465.35855

212.0

[M+CH3COO]-

479.37420

226.8

[M+Na-2H]-

441.33502

204.6

[M]+

420.35980

203.5

[M]-

420.36090

203.5

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

5beta-cholestan-3alpha,7alpha,26-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe