PubChemLite - 25-hydroxycholest-1,4-dien-3-one (C27H42O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h12,15,17-18,21-24,29H,6-11,13-14,16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

PFXYJIRDMVQBGX-REEZCCHISA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-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]+	399.32576	205.8
[M+Na]+	421.30770	208.6
[M-H]-	397.31120	207.8
[M+NH4]+	416.35230	224.9
[M+K]+	437.28164	202.3
[M+H-H2O]+	381.31574	199.6
[M+HCOO]-	443.31668	211.3
[M+CH3COO]-	457.33233	225.9
[M+Na-2H]-	419.29315	203.6
[M]+	398.31793	201.2
[M]-	398.31903	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

205.8

[M+Na]+

421.30770

208.6

[M-H]-

397.31120

207.8

[M+NH4]+

416.35230

224.9

[M+K]+

437.28164

202.3

[M+H-H2O]+

381.31574

199.6

[M+HCOO]-

443.31668

211.3

[M+CH3COO]-

457.33233

225.9

[M+Na-2H]-

419.29315

203.6

[M]+

398.31793

201.2

[M]-

398.31903

201.2

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

25-hydroxycholest-1,4-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe