Cismadinone (C21H27ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10,14-16,18,25H,5-6,8-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1

InChIKey

RNSISAJHBSCDGC-SCUQKFFVSA-N

Compound name

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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]+	363.172176	185.5
[M+Na]+	385.154118	194.0
[M-H]-	361.157624	189.4
[M+NH4]+	380.198723	209.3
[M+K]+	401.128058	186.7
[M+H-H2O]+	345.162160	181.0
[M+HCOO]-	407.163101	191.0
[M+CH3COO]-	421.178751	194.9
[M+Na-2H]-	383.139566	185.9
[M]+	362.16435142	183.6
[M]-	362.16544858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.172176

185.5

[M+Na]+

385.154118

194.0

[M-H]-

361.157624

189.4

[M+NH4]+

380.198723

209.3

[M+K]+

401.128058

186.7

[M+H-H2O]+

345.162160

181.0

[M+HCOO]-

407.163101

191.0

[M+CH3COO]-

421.178751

194.9

[M+Na-2H]-

383.139566

185.9

[M]+

362.16435142

183.6

[M]-

362.16544858

183.6

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

Cismadinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe