PubChemLite - 6beta-hydroxyprogesterone (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

InChIKey

PWCLWZOSAFOXFL-CXICGXRGSA-N

Compound name

(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	331.22676	181.9
[M+Na]+	353.20870	190.3
[M+NH4]+	348.25330	193.5
[M+K]+	369.18264	181.8
[M-H]-	329.21220	183.5
[M+Na-2H]-	351.19415	183.0
[M]+	330.21893	183.6
[M]-	330.22003	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.9

[M+Na]+

353.20870

190.3

[M+NH4]+

348.25330

193.5

[M+K]+

369.18264

181.8

[M-H]-

329.21220

183.5

[M+Na-2H]-

351.19415

183.0

[M]+

330.21893

183.6

[M]-

330.22003

183.6

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

6beta-hydroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe