PubChemLite - (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid (C27H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)C4=CC=C(C=C4)O)CC=C5[C@@]3(CCC(=C5)C(=O)O)C

InChI

InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1

InChIKey

RPNNXCYIESWDSC-JRZBRKEGSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-(4-hydroxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic 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]+	421.23735	204.4
[M+Na]+	443.21929	208.2
[M-H]-	419.22279	209.1
[M+NH4]+	438.26389	221.1
[M+K]+	459.19323	201.9
[M+H-H2O]+	403.22733	196.6
[M+HCOO]-	465.22827	210.9
[M+CH3COO]-	479.24392	210.9
[M+Na-2H]-	441.20474	201.4
[M]+	420.22952	198.2
[M]-	420.23062	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23735

204.4

[M+Na]+

443.21929

208.2

[M-H]-

419.22279

209.1

[M+NH4]+

438.26389

221.1

[M+K]+

459.19323

201.9

[M+H-H2O]+

403.22733

196.6

[M+HCOO]-

465.22827

210.9

[M+CH3COO]-

479.24392

210.9

[M+Na-2H]-

441.20474

201.4

[M]+

420.22952

198.2

[M]-

420.23062

198.2

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

(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe