PubChemLite - 5b-cholestan-7a-ol-3-one (C27H46O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@H](CC4[C@@]3(CCC(=O)C4)C)O)C

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1

InChIKey

HWOOALPDOJHOPO-SENDYOAPSA-N

Compound name

(7S,10S,13R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-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]+	403.35708	207.3
[M+Na]+	425.33902	208.4
[M-H]-	401.34252	208.5
[M+NH4]+	420.38362	226.2
[M+K]+	441.31296	202.2
[M+H-H2O]+	385.34706	201.2
[M+HCOO]-	447.34800	210.3
[M+CH3COO]-	461.36365	228.4
[M+Na-2H]-	423.32447	200.2
[M]+	402.34925	199.9
[M]-	402.35035	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

207.3

[M+Na]+

425.33902

208.4

[M-H]-

401.34252

208.5

[M+NH4]+

420.38362

226.2

[M+K]+

441.31296

202.2

[M+H-H2O]+

385.34706

201.2

[M+HCOO]-

447.34800

210.3

[M+CH3COO]-

461.36365

228.4

[M+Na-2H]-

423.32447

200.2

[M]+

402.34925

199.9

[M]-

402.35035

199.9

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

5b-cholestan-7a-ol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe