PubChemLite - Cyproterone (C22H27ClO3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O

InChI

InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1

InChIKey

DUSHUSLJJMDGTE-ZJPMUUANSA-N

Compound name

(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-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]+	375.17218	189.1
[M+Na]+	397.15412	199.5
[M-H]-	373.15762	194.0
[M+NH4]+	392.19872	208.0
[M+K]+	413.12806	192.7
[M+H-H2O]+	357.16216	185.5
[M+HCOO]-	419.16310	192.2
[M+CH3COO]-	433.17875	198.0
[M+Na-2H]-	395.13957	189.5
[M]+	374.16435	191.6
[M]-	374.16545	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.17218

189.1

[M+Na]+

397.15412

199.5

[M-H]-

373.15762

194.0

[M+NH4]+

392.19872

208.0

[M+K]+

413.12806

192.7

[M+H-H2O]+

357.16216

185.5

[M+HCOO]-

419.16310

192.2

[M+CH3COO]-

433.17875

198.0

[M+Na-2H]-

395.13957

189.5

[M]+

374.16435

191.6

[M]-

374.16545

191.6

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

Cyproterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe