Clogestone (C21H29ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29ClO3/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/h10-11,13-16,24-25H,4-9H2,1-3H3/t13-,14+,15-,16-,19+,20-,21-/m0/s1

InChIKey

WZTUZRFSDWXDRM-IAGOJMRCSA-N

Compound name

1-[(3S,8R,9S,10R,13S,14S,17R)-6-chloro-3,17-dihydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	365.187776	187.2
[M+Na]+	387.169718	195.0
[M-H]-	363.173224	189.7
[M+NH4]+	382.214323	210.3
[M+K]+	403.143658	187.6
[M+H-H2O]+	347.177760	183.1
[M+HCOO]-	409.178701	191.0
[M+CH3COO]-	423.194351	195.9
[M+Na-2H]-	385.155166	187.2
[M]+	364.17995142	184.3
[M]-	364.18104858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.187776

187.2

[M+Na]+

387.169718

195.0

[M-H]-

363.173224

189.7

[M+NH4]+

382.214323

210.3

[M+K]+

403.143658

187.6

[M+H-H2O]+

347.177760

183.1

[M+HCOO]-

409.178701

191.0

[M+CH3COO]-

423.194351

195.9

[M+Na-2H]-

385.155166

187.2

[M]+

364.17995142

184.3

[M]-

364.18104858

184.3

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

Clogestone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe