PubChemLite - 4-acetoxy-4-androstene-3,17-dione (C21H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C

InChI

InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1

InChIKey

LRXSFNGKRCOHRS-VMRCMBGLSA-N

Compound name

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-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]+	345.20604	182.3
[M+Na]+	367.18798	188.1
[M-H]-	343.19148	186.7
[M+NH4]+	362.23258	204.2
[M+K]+	383.16192	183.5
[M+H-H2O]+	327.19602	176.4
[M+HCOO]-	389.19696	192.3
[M+CH3COO]-	403.21261	214.2
[M+Na-2H]-	365.17343	181.6
[M]+	344.19821	178.5
[M]-	344.19931	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.3

[M+Na]+

367.18798

188.1

[M-H]-

343.19148

186.7

[M+NH4]+

362.23258

204.2

[M+K]+

383.16192

183.5

[M+H-H2O]+

327.19602

176.4

[M+HCOO]-

389.19696

192.3

[M+CH3COO]-

403.21261

214.2

[M+Na-2H]-

365.17343

181.6

[M]+

344.19821

178.5

[M]-

344.19931

178.5

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

4-acetoxy-4-androstene-3,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe