3 beta,7 beta,15 alpha-trihydroxy-5-androsten-17-one (C19H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](CC4=O)O)C)O)O

InChI

InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

InChIKey

FTEHGIIZAGEILF-KFXHTDORSA-N

Compound name

(3S,7R,8R,9S,10R,13S,14S,15S)-3,7,15-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

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]+	321.206036	177.2
[M+Na]+	343.187978	183.5
[M-H]-	319.191484	178.3
[M+NH4]+	338.232583	198.7
[M+K]+	359.161918	177.5
[M+H-H2O]+	303.196020	172.8
[M+HCOO]-	365.196961	184.0
[M+CH3COO]-	379.212611	185.7
[M+Na-2H]-	341.173426	177.0
[M]+	320.19821142	170.3
[M]-	320.19930858	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.206036

177.2

[M+Na]+

343.187978

183.5

[M-H]-

319.191484

178.3

[M+NH4]+

338.232583

198.7

[M+K]+

359.161918

177.5

[M+H-H2O]+

303.196020

172.8

[M+HCOO]-

365.196961

184.0

[M+CH3COO]-

379.212611

185.7

[M+Na-2H]-

341.173426

177.0

[M]+

320.19821142

170.3

[M]-

320.19930858

170.3

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

3 beta,7 beta,15 alpha-trihydroxy-5-androsten-17-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe