PubChemLite - 7-oxo-cholestenone (C27H42O2)

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

InChI

InChI=1S/C27H42O2/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/h16-18,21-23,25H,6-15H2,1-5H3/t18-,21-,22+,23+,25+,26+,27-/m1/s1

InChIKey

SQPQMCUHNOULQL-KRQCSNJGSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

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]+	399.32576	204.2
[M+Na]+	421.30770	206.9
[M-H]-	397.31120	207.2
[M+NH4]+	416.35230	223.8
[M+K]+	437.28164	200.7
[M+H-H2O]+	381.31574	197.5
[M+HCOO]-	443.31668	210.4
[M+CH3COO]-	457.33233	229.6
[M+Na-2H]-	419.29315	198.4
[M]+	398.31793	199.2
[M]-	398.31903	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

204.2

[M+Na]+

421.30770

206.9

[M-H]-

397.31120

207.2

[M+NH4]+

416.35230

223.8

[M+K]+

437.28164

200.7

[M+H-H2O]+

381.31574

197.5

[M+HCOO]-

443.31668

210.4

[M+CH3COO]-

457.33233

229.6

[M+Na-2H]-

419.29315

198.4

[M]+

398.31793

199.2

[M]-

398.31903

199.2

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

7-oxo-cholestenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe