PubChemLite - Testosterone acetate (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C21H30O3/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/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

InChIKey

DJPZSBANTAQNFN-PXQJOHHUSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	331.22676	182.9
[M+Na]+	353.20870	191.5
[M+NH4]+	348.25330	194.8
[M+K]+	369.18264	182.5
[M-H]-	329.21220	185.0
[M+Na-2H]-	351.19415	184.7
[M]+	330.21893	184.8
[M]-	330.22003	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

182.9

[M+Na]+

353.20870

191.5

[M+NH4]+

348.25330

194.8

[M+K]+

369.18264

182.5

[M-H]-

329.21220

185.0

[M+Na-2H]-

351.19415

184.7

[M]+

330.21893

184.8

[M]-

330.22003

184.8

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

Testosterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe