PubChemLite - Cholestan-3beta,5alpha-diol (C27H48O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H48O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

InChIKey

YGJKELZDRWFHOR-POBUXQGNSA-N

Compound name

(3S,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-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]+	405.37270	209.0
[M+Na]+	427.35464	209.9
[M-H]-	403.35814	208.8
[M+NH4]+	422.39924	228.9
[M+K]+	443.32858	203.5
[M+H-H2O]+	387.36268	203.2
[M+HCOO]-	449.36362	210.4
[M+CH3COO]-	463.37927	225.2
[M+Na-2H]-	425.34009	203.2
[M]+	404.36487	200.7
[M]-	404.36597	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.37270

209.0

[M+Na]+

427.35464

209.9

[M-H]-

403.35814

208.8

[M+NH4]+

422.39924

228.9

[M+K]+

443.32858

203.5

[M+H-H2O]+

387.36268

203.2

[M+HCOO]-

449.36362

210.4

[M+CH3COO]-

463.37927

225.2

[M+Na-2H]-

425.34009

203.2

[M]+

404.36487

200.7

[M]-

404.36597

200.7

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

Cholestan-3beta,5alpha-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe