PubChemLite - Dehydroepiandrosterone acetate (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

InChI

InChI=1S/C21H30O3/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/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1

InChIKey

NCMZQTLCXHGLOK-ZKHIMWLXSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	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.

Dehydroepiandrosterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe