Androst-5-en-7-one, 3.beta.-hydroxy-, acetate (C21H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O3/c1-13(22)24-15-6-10-21(3)14(11-15)12-18(23)19-16-5-4-8-20(16,2)9-7-17(19)21/h12,15-17,19H,4-11H2,1-3H3/t15-,16-,17-,19-,20-,21-/m0/s1

InChIKey

SDCOFNKFMXLZIF-RYMRXWPBSA-N

Compound name

[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-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]+	331.226756	182.0
[M+Na]+	353.208698	186.9
[M-H]-	329.212204	186.2
[M+NH4]+	348.253303	204.5
[M+K]+	369.182638	182.0
[M+H-H2O]+	313.216740	175.6
[M+HCOO]-	375.217681	191.8
[M+CH3COO]-	389.233331	211.4
[M+Na-2H]-	351.194146	181.3
[M]+	330.21893142	177.0
[M]-	330.22002858	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.226756

182.0

[M+Na]+

353.208698

186.9

[M-H]-

329.212204

186.2

[M+NH4]+

348.253303

204.5

[M+K]+

369.182638

182.0

[M+H-H2O]+

313.216740

175.6

[M+HCOO]-

375.217681

191.8

[M+CH3COO]-

389.233331

211.4

[M+Na-2H]-

351.194146

181.3

[M]+

330.21893142

177.0

[M]-

330.22002858

177.0

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

Androst-5-en-7-one, 3.beta.-hydroxy-, acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe