PubChemLite - 23-oxo-5alpha-cholest-8(9),14(15)-dien-3beta-ol (C27H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)CC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O2/c1-17(2)14-21(29)15-18(3)23-8-9-24-22-7-6-19-16-20(28)10-12-26(19,4)25(22)11-13-27(23,24)5/h9,17-20,23,28H,6-8,10-16H2,1-5H3/t18-,19+,20+,23-,26+,27-/m1/s1

InChIKey

KKBJXLLYTVWPBT-MZUBLSHPSA-N

Compound name

(2R)-2-[(3S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-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]+	399.32576	205.5
[M+Na]+	421.30770	207.4
[M-H]-	397.31120	207.4
[M+NH4]+	416.35230	224.4
[M+K]+	437.28164	201.5
[M+H-H2O]+	381.31574	199.2
[M+HCOO]-	443.31668	210.6
[M+CH3COO]-	457.33233	227.2
[M+Na-2H]-	419.29315	199.7
[M]+	398.31793	200.1
[M]-	398.31903	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

205.5

[M+Na]+

421.30770

207.4

[M-H]-

397.31120

207.4

[M+NH4]+

416.35230

224.4

[M+K]+

437.28164

201.5

[M+H-H2O]+

381.31574

199.2

[M+HCOO]-

443.31668

210.6

[M+CH3COO]-

457.33233

227.2

[M+Na-2H]-

419.29315

199.7

[M]+

398.31793

200.1

[M]-

398.31903

200.1

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

23-oxo-5alpha-cholest-8(9),14(15)-dien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe