PubChemLite - 5beta-cholane-3alpha,24-diol (C24H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey

ACKIMFUPMAASSZ-LYWYBQTLSA-N

Compound name

(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-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]+	363.32576	197.0
[M+Na]+	385.30770	198.2
[M-H]-	361.31120	197.1
[M+NH4]+	380.35230	216.7
[M+K]+	401.28164	191.7
[M+H-H2O]+	345.31574	190.8
[M+HCOO]-	407.31668	200.5
[M+CH3COO]-	421.33233	215.9
[M+Na-2H]-	383.29315	192.6
[M]+	362.31793	187.8
[M]-	362.31903	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.32576

197.0

[M+Na]+

385.30770

198.2

[M-H]-

361.31120

197.1

[M+NH4]+

380.35230

216.7

[M+K]+

401.28164

191.7

[M+H-H2O]+

345.31574

190.8

[M+HCOO]-

407.31668

200.5

[M+CH3COO]-

421.33233

215.9

[M+Na-2H]-

383.29315

192.6

[M]+

362.31793

187.8

[M]-

362.31903

187.8

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

5beta-cholane-3alpha,24-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe