PubChemLite - 11b-hydroxyprogesterone (C20H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17+,19-,20-/m0/s1

InChIKey

XEFVQCSDIKHROY-CAPFDLLWSA-N

Compound name

(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-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]+	333.20604	180.3
[M+Na]+	355.18798	187.9
[M+NH4]+	350.23258	191.1
[M+K]+	371.16192	180.4
[M-H]-	331.19148	180.9
[M+Na-2H]-	353.17343	180.8
[M]+	332.19821	181.5
[M]-	332.19931	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

180.3

[M+Na]+

355.18798

187.9

[M+NH4]+

350.23258

191.1

[M+K]+

371.16192

180.4

[M-H]-

331.19148

180.9

[M+Na-2H]-

353.17343

180.8

[M]+

332.19821

181.5

[M]-

332.19931

181.5

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

11b-hydroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe