PubChemLite - Epiandrosterone 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-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]+	333.24242	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.

Epiandrosterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe