PubChemLite - Androsterone acetate (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)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/h14-18H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,20-,21-/m0/s1

InChIKey

FDCINQSOYQUNKB-XVYLQWLCSA-N

Compound name

[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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	183.4
[M+Na]+	355.22436	187.3
[M-H]-	331.22786	187.1
[M+NH4]+	350.26896	205.6
[M+K]+	371.19830	182.5
[M+H-H2O]+	315.23240	177.1
[M+HCOO]-	377.23334	191.7
[M+CH3COO]-	391.24899	211.9
[M+Na-2H]-	353.20981	181.7
[M]+	332.23459	176.9
[M]-	332.23569	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.4

[M+Na]+

355.22436

187.3

[M-H]-

331.22786

187.1

[M+NH4]+

350.26896

205.6

[M+K]+

371.19830

182.5

[M+H-H2O]+

315.23240

177.1

[M+HCOO]-

377.23334

191.7

[M+CH3COO]-

391.24899

211.9

[M+Na-2H]-

353.20981

181.7

[M]+

332.23459

176.9

[M]-

332.23569

176.9

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

Androsterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe