3beta-acetoxy-5alpha-androstan-17-one (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-HGDYXINXSA-N

Compound name

[(3S,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]+	333.242416	183.4
[M+Na]+	355.224358	187.3
[M-H]-	331.227864	187.1
[M+NH4]+	350.268963	205.6
[M+K]+	371.198298	182.5
[M+H-H2O]+	315.232400	177.1
[M+HCOO]-	377.233341	191.7
[M+CH3COO]-	391.248991	211.9
[M+Na-2H]-	353.209806	181.7
[M]+	332.23459142	176.9
[M]-	332.23568858	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.242416

183.4

[M+Na]+

355.224358

187.3

[M-H]-

331.227864

187.1

[M+NH4]+

350.268963

205.6

[M+K]+

371.198298

182.5

[M+H-H2O]+

315.232400

177.1

[M+HCOO]-

377.233341

191.7

[M+CH3COO]-

391.248991

211.9

[M+Na-2H]-

353.209806

181.7

[M]+

332.23459142

176.9

[M]-

332.23568858

176.9

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

3beta-acetoxy-5alpha-androstan-17-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe