5-beta,14-beta-androstan-3-one, 17-beta-hydroxy-, acrylate (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C=C)C

InChI

InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h4,14,16-19H,1,5-13H2,2-3H3/t14-,16+,17-,18+,19+,21+,22+/m1/s1

InChIKey

DVZBAYMQAXVRQF-CTCCYDHESA-N

Compound name

[(5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] prop-2-enoate

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]+	345.242416	186.5
[M+Na]+	367.224358	190.2
[M-H]-	343.227864	189.9
[M+NH4]+	362.268963	208.1
[M+K]+	383.198298	184.6
[M+H-H2O]+	327.232400	180.1
[M+HCOO]-	389.233341	194.6
[M+CH3COO]-	403.248991	214.1
[M+Na-2H]-	365.209806	184.3
[M]+	344.23459142	179.6
[M]-	344.23568858	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

186.5

[M+Na]+

367.224358

190.2

[M-H]-

343.227864

189.9

[M+NH4]+

362.268963

208.1

[M+K]+

383.198298

184.6

[M+H-H2O]+

327.232400

180.1

[M+HCOO]-

389.233341

194.6

[M+CH3COO]-

403.248991

214.1

[M+Na-2H]-

365.209806

184.3

[M]+

344.23459142

179.6

[M]-

344.23568858

179.6

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

5-beta,14-beta-androstan-3-one, 17-beta-hydroxy-, acrylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe