PubChemLite - Androstenediol 3-acetate (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4O)C)C

InChI

InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1

InChIKey

OQHMNEGOKQMOFM-BPSSIEEOSA-N

Compound name

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

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]+	333.24242	183.8
[M+Na]+	355.22436	188.0
[M-H]-	331.22786	186.6
[M+NH4]+	350.26896	205.6
[M+K]+	371.19830	183.0
[M+H-H2O]+	315.23240	177.8
[M+HCOO]-	377.23334	191.9
[M+CH3COO]-	391.24899	192.0
[M+Na-2H]-	353.20981	182.7
[M]+	332.23459	177.8
[M]-	332.23569	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.8

[M+Na]+

355.22436

188.0

[M-H]-

331.22786

186.6

[M+NH4]+

350.26896

205.6

[M+K]+

371.19830

183.0

[M+H-H2O]+

315.23240

177.8

[M+HCOO]-

377.23334

191.9

[M+CH3COO]-

391.24899

192.0

[M+Na-2H]-

353.20981

182.7

[M]+

332.23459

177.8

[M]-

332.23569

177.8

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

Androstenediol 3-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe