PubChemLite - 5beta-cholestane-3alpha,7alpha,25-triol (C27H48O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

UROPIWALBBMYRP-JTKZRGNMSA-N

Compound name

(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-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	211.8
[M+Na]+	443.34957	212.4
[M-H]-	419.35307	210.4
[M+NH4]+	438.39417	228.8
[M+K]+	459.32351	206.3
[M+H-H2O]+	403.35761	207.2
[M+HCOO]-	465.35855	211.3
[M+CH3COO]-	479.37420	226.5
[M+Na-2H]-	441.33502	207.1
[M]+	420.35980	203.7
[M]-	420.36090	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

211.8

[M+Na]+

443.34957

212.4

[M-H]-

419.35307

210.4

[M+NH4]+

438.39417

228.8

[M+K]+

459.32351

206.3

[M+H-H2O]+

403.35761

207.2

[M+HCOO]-

465.35855

211.3

[M+CH3COO]-

479.37420

226.5

[M+Na-2H]-

441.33502

207.1

[M]+

420.35980

203.7

[M]-

420.36090

203.7

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

5beta-cholestane-3alpha,7alpha,25-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe