PubChemLite - (25r)-3-oxocholest-4-en-26-al (C27H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C=O

InChI

InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

BGGFPZPRXRJKGG-LUZKGJLSSA-N

Compound name

(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanal

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	205.4
[M+Na]+	421.30770	207.2
[M-H]-	397.31120	208.1
[M+NH4]+	416.35230	224.7
[M+K]+	437.28164	200.9
[M+H-H2O]+	381.31574	198.3
[M+HCOO]-	443.31668	211.7
[M+CH3COO]-	457.33233	228.3
[M+Na-2H]-	419.29315	200.0
[M]+	398.31793	200.0
[M]-	398.31903	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

205.4

[M+Na]+

421.30770

207.2

[M-H]-

397.31120

208.1

[M+NH4]+

416.35230

224.7

[M+K]+

437.28164

200.9

[M+H-H2O]+

381.31574

198.3

[M+HCOO]-

443.31668

211.7

[M+CH3COO]-

457.33233

228.3

[M+Na-2H]-

419.29315

200.0

[M]+

398.31793

200.0

[M]-

398.31903

200.0

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

(25r)-3-oxocholest-4-en-26-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe