Delmadinone (C21H25ClO3)

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=C[C@]34C)Cl)C)O

InChI

InChI=1S/C21H25ClO3/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/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1

InChIKey

ZSAMZEYLGUEVJW-TTYLFXKOSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-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]+	361.156506	184.2
[M+Na]+	383.138448	193.7
[M-H]-	359.141954	188.6
[M+NH4]+	378.183053	208.1
[M+K]+	399.112388	186.3
[M+H-H2O]+	343.146490	179.5
[M+HCOO]-	405.147431	191.2
[M+CH3COO]-	419.163081	194.2
[M+Na-2H]-	381.123896	185.5
[M]+	360.14868142	183.7
[M]-	360.14977858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.156506

184.2

[M+Na]+

383.138448

193.7

[M-H]-

359.141954

188.6

[M+NH4]+

378.183053

208.1

[M+K]+

399.112388

186.3

[M+H-H2O]+

343.146490

179.5

[M+HCOO]-

405.147431

191.2

[M+CH3COO]-

419.163081

194.2

[M+Na-2H]-

381.123896

185.5

[M]+

360.14868142

183.7

[M]-

360.14977858

183.7

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

Delmadinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe