PubChemLite - 24-keto-25dehydrocholesterol (C27H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-24,28H,1,6,8-16H2,2-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

AHQSISRIGWKDQV-ZHHJOTBYSA-N

Compound name

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-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	205.3
[M+Na]+	421.30770	206.4
[M-H]-	397.31120	206.6
[M+NH4]+	416.35230	223.9
[M+K]+	437.28164	200.0
[M+H-H2O]+	381.31574	199.1
[M+HCOO]-	443.31668	209.0
[M+CH3COO]-	457.33233	227.0
[M+Na-2H]-	419.29315	198.6
[M]+	398.31793	197.7
[M]-	398.31903	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

205.3

[M+Na]+

421.30770

206.4

[M-H]-

397.31120

206.6

[M+NH4]+

416.35230

223.9

[M+K]+

437.28164

200.0

[M+H-H2O]+

381.31574

199.1

[M+HCOO]-

443.31668

209.0

[M+CH3COO]-

457.33233

227.0

[M+Na-2H]-

419.29315

198.6

[M]+

398.31793

197.7

[M]-

398.31903

197.7

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

24-keto-25dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe