PubChemLite - 26-hydroxycholest-4-en-3-one (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/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/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

CXUORUGFOXGJNY-XVENTEFESA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	401.34142	207.1
[M+Na]+	423.32336	208.2
[M-H]-	399.32686	208.4
[M+NH4]+	418.36796	225.8
[M+K]+	439.29730	201.8
[M+H-H2O]+	383.33140	200.4
[M+HCOO]-	445.33234	211.7
[M+CH3COO]-	459.34799	226.7
[M+Na-2H]-	421.30881	201.4
[M]+	400.33359	200.7
[M]-	400.33469	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.1

[M+Na]+

423.32336

208.2

[M-H]-

399.32686

208.4

[M+NH4]+

418.36796

225.8

[M+K]+

439.29730

201.8

[M+H-H2O]+

383.33140

200.4

[M+HCOO]-

445.33234

211.7

[M+CH3COO]-

459.34799

226.7

[M+Na-2H]-

421.30881

201.4

[M]+

400.33359

200.7

[M]-

400.33469

200.7

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

26-hydroxycholest-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe