Propionic acid, 3-(3-oxo-17-beta-hydroxy-4-androsten-17a-yl)- (C22H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C

InChI

InChI=1S/C22H32O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h13,16-18,26H,3-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

JDJDVENIGIFHAG-WNHSNXHDSA-N

Compound name

3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

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]+	361.237346	189.7
[M+Na]+	383.219288	194.4
[M-H]-	359.222794	191.1
[M+NH4]+	378.263893	211.3
[M+K]+	399.193228	188.5
[M+H-H2O]+	343.227330	184.2
[M+HCOO]-	405.228271	196.1
[M+CH3COO]-	419.243921	212.4
[M+Na-2H]-	381.204736	189.4
[M]+	360.22952142	183.8
[M]-	360.23061858	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

189.7

[M+Na]+

383.219288

194.4

[M-H]-

359.222794

191.1

[M+NH4]+

378.263893

211.3

[M+K]+

399.193228

188.5

[M+H-H2O]+

343.227330

184.2

[M+HCOO]-

405.228271

196.1

[M+CH3COO]-

419.243921

212.4

[M+Na-2H]-

381.204736

189.4

[M]+

360.22952142

183.8

[M]-

360.23061858

183.8

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

Propionic acid, 3-(3-oxo-17-beta-hydroxy-4-androsten-17a-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe