PubChemLite - Cholesta-4,6-dien-3-one (C27H42O)

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=CC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

XIWMRKFKSRYSIJ-GYKMGIIDSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	383.33086	202.5
[M+Na]+	405.31280	205.2
[M-H]-	381.31630	205.7
[M+NH4]+	400.35740	222.8
[M+K]+	421.28674	198.7
[M+H-H2O]+	365.32084	195.2
[M+HCOO]-	427.32178	210.0
[M+CH3COO]-	441.33743	226.6
[M+Na-2H]-	403.29825	197.7
[M]+	382.32303	197.8
[M]-	382.32413	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

202.5

[M+Na]+

405.31280

205.2

[M-H]-

381.31630

205.7

[M+NH4]+

400.35740

222.8

[M+K]+

421.28674

198.7

[M+H-H2O]+

365.32084

195.2

[M+HCOO]-

427.32178

210.0

[M+CH3COO]-

441.33743

226.6

[M+Na-2H]-

403.29825

197.7

[M]+

382.32303

197.8

[M]-

382.32413

197.8

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

Cholesta-4,6-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe