PubChemLite - (22alpha)-hydroxy-cholestanol (C27H48O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O

InChI

InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3

InChIKey

IPYACDRNRIVGLI-UHFFFAOYSA-N

Compound name

17-(3-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]phenanthren-3-ol

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]+	405.37270	209.6
[M+Na]+	427.35464	208.8
[M-H]-	403.35814	209.0
[M+NH4]+	422.39924	227.4
[M+K]+	443.32858	203.0
[M+H-H2O]+	387.36268	203.9
[M+HCOO]-	449.36362	209.9
[M+CH3COO]-	463.37927	226.5
[M+Na-2H]-	425.34009	201.5
[M]+	404.36487	200.1
[M]-	404.36597	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.37270

209.6

[M+Na]+

427.35464

208.8

[M-H]-

403.35814

209.0

[M+NH4]+

422.39924

227.4

[M+K]+

443.32858

203.0

[M+H-H2O]+

387.36268

203.9

[M+HCOO]-

449.36362

209.9

[M+CH3COO]-

463.37927

226.5

[M+Na-2H]-

425.34009

201.5

[M]+

404.36487

200.1

[M]-

404.36597

200.1

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

(22alpha)-hydroxy-cholestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe