PubChemLite - Hydroxyprogesterone (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

DBPWSSGDRRHUNT-CEGNMAFCSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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	187.6
[M-H]-	329.21220	185.0
[M+NH4]+	348.25330	205.6
[M+K]+	369.18264	182.0
[M+H-H2O]+	313.21674	176.1
[M+HCOO]-	375.21768	190.1
[M+CH3COO]-	389.23333	190.6
[M+Na-2H]-	351.19415	182.1
[M]+	330.21893	175.8
[M]-	330.22003	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.9

[M+Na]+

353.20870

187.6

[M-H]-

329.21220

185.0

[M+NH4]+

348.25330

205.6

[M+K]+

369.18264

182.0

[M+H-H2O]+

313.21674

176.1

[M+HCOO]-

375.21768

190.1

[M+CH3COO]-

389.23333

190.6

[M+Na-2H]-

351.19415

182.1

[M]+

330.21893

175.8

[M]-

330.22003

175.8

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

Hydroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe