PubChemLite - 24(s),25-epoxycholesterol (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

InChIKey

OSENKJZWYQXHBN-XVYZBDJZSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	401.34142	199.3
[M+Na]+	423.32336	204.3
[M-H]-	399.32686	205.6
[M+NH4]+	418.36796	214.1
[M+K]+	439.29730	200.9
[M+H-H2O]+	383.33140	193.5
[M+HCOO]-	445.33234	202.9
[M+CH3COO]-	459.34799	206.2
[M+Na-2H]-	421.30881	196.6
[M]+	400.33359	197.7
[M]-	400.33469	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

199.3

[M+Na]+

423.32336

204.3

[M-H]-

399.32686

205.6

[M+NH4]+

418.36796

214.1

[M+K]+

439.29730

200.9

[M+H-H2O]+

383.33140

193.5

[M+HCOO]-

445.33234

202.9

[M+CH3COO]-

459.34799

206.2

[M+Na-2H]-

421.30881

196.6

[M]+

400.33359

197.7

[M]-

400.33469

197.7

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

24(s),25-epoxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe