PubChemLite - Clomestrone (C19H23ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)Cl)CCC4=C3C=CC(=C4)OC

InChI

InChI=1S/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,19+/m1/s1

InChIKey

UQIPVSBPFZSWGD-ILYVXUQDSA-N

Compound name

(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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]+	319.14595	176.0
[M+Na]+	341.12789	184.6
[M-H]-	317.13139	181.3
[M+NH4]+	336.17249	198.5
[M+K]+	357.10183	177.6
[M+H-H2O]+	301.13593	170.3
[M+HCOO]-	363.13687	185.8
[M+CH3COO]-	377.15252	186.7
[M+Na-2H]-	339.11334	176.9
[M]+	318.13812	175.4
[M]-	318.13922	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.14595

176.0

[M+Na]+

341.12789

184.6

[M-H]-

317.13139

181.3

[M+NH4]+

336.17249

198.5

[M+K]+

357.10183

177.6

[M+H-H2O]+

301.13593

170.3

[M+HCOO]-

363.13687

185.8

[M+CH3COO]-

377.15252

186.7

[M+Na-2H]-

339.11334

176.9

[M]+

318.13812

175.4

[M]-

318.13922

175.4

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

Clomestrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe