PubChemLite - 17 beta-acetoxy-5 alpha-androstan-3-one (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+/m1/s1

InChIKey

ILCTUFVQFCIIDS-KRUBMYLRSA-N

Compound name

[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-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	184.5
[M+Na]+	355.22436	192.2
[M+NH4]+	350.26896	196.3
[M+K]+	371.19830	183.3
[M-H]-	331.22786	186.3
[M+Na-2H]-	353.20981	185.4
[M]+	332.23459	186.1
[M]-	332.23569	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

184.5

[M+Na]+

355.22436

192.2

[M+NH4]+

350.26896

196.3

[M+K]+

371.19830

183.3

[M-H]-

331.22786

186.3

[M+Na-2H]-

353.20981

185.4

[M]+

332.23459

186.1

[M]-

332.23569

186.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe