25-hydroxycholestan-3-one (C27H46O2)

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]2CCC4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h18-19,21-24,29H,6-17H2,1-5H3/t18-,19?,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

AFBVMKBXEPWMLL-HGUAUECJSA-N

Compound name

(8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

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]+	403.357076	208.0
[M+Na]+	425.339018	208.8
[M-H]-	401.342524	209.0
[M+NH4]+	420.383623	226.7
[M+K]+	441.312958	202.7
[M+H-H2O]+	385.347060	202.1
[M+HCOO]-	447.348001	210.5
[M+CH3COO]-	461.363651	226.8
[M+Na-2H]-	423.324466	203.9
[M]+	402.34925142	200.5
[M]-	402.35034858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.357076

208.0

[M+Na]+

425.339018

208.8

[M-H]-

401.342524

209.0

[M+NH4]+

420.383623

226.7

[M+K]+

441.312958

202.7

[M+H-H2O]+

385.347060

202.1

[M+HCOO]-

447.348001

210.5

[M+CH3COO]-

461.363651

226.8

[M+Na-2H]-

423.324466

203.9

[M]+

402.34925142

200.5

[M]-

402.35034858

200.5

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

25-hydroxycholestan-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe