PubChemLite - 24-oxocholest-25-en-3beta-ol (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)C(=C)C)[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/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h18-24,28H,1,6-16H2,2-5H3/t18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

KVBKKQCGSSNDFU-ATCMKXLTSA-N

Compound name

(6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-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]+	401.34142	206.5
[M+Na]+	423.32336	206.7
[M-H]-	399.32686	207.4
[M+NH4]+	418.36796	224.9
[M+K]+	439.29730	200.4
[M+H-H2O]+	383.33140	200.5
[M+HCOO]-	445.33234	208.7
[M+CH3COO]-	459.34799	227.4
[M+Na-2H]-	421.30881	198.9
[M]+	400.33359	197.4
[M]-	400.33469	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.5

[M+Na]+

423.32336

206.7

[M-H]-

399.32686

207.4

[M+NH4]+

418.36796

224.9

[M+K]+

439.29730

200.4

[M+H-H2O]+

383.33140

200.5

[M+HCOO]-

445.33234

208.7

[M+CH3COO]-

459.34799

227.4

[M+Na-2H]-

421.30881

198.9

[M]+

400.33359

197.4

[M]-

400.33469

197.4

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

24-oxocholest-25-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe