PubChemLite - 3-(3-oxo-17-beta-hydroxy-4-androsten-17a-yl)propionic acid (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]+	361.23735	189.2
[M+Na]+	383.21929	196.0
[M+NH4]+	378.26389	200.9
[M+K]+	399.19323	186.2
[M-H]-	359.22279	189.6
[M+Na-2H]-	381.20474	190.8
[M]+	360.22952	190.4
[M]-	360.23062	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

189.2

[M+Na]+

383.21929

196.0

[M+NH4]+

378.26389

200.9

[M+K]+

399.19323

186.2

[M-H]-

359.22279

189.6

[M+Na-2H]-

381.20474

190.8

[M]+

360.22952

190.4

[M]-

360.23062

190.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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