Clometherone (C22H31ClO2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)Cl

InChI

InChI=1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21-,22+/m1/s1

InChIKey

UMRURYMAPMZKQO-NDKKBYRMSA-N

Compound name

(6S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6-chloro-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	363.208536	188.8
[M+Na]+	385.190478	196.0
[M-H]-	361.193984	193.3
[M+NH4]+	380.235083	211.4
[M+K]+	401.164418	188.6
[M+H-H2O]+	345.198520	183.8
[M+HCOO]-	407.199461	193.6
[M+CH3COO]-	421.215111	197.8
[M+Na-2H]-	383.175926	185.8
[M]+	362.20071142	185.7
[M]-	362.20180858	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.208536

188.8

[M+Na]+

385.190478

196.0

[M-H]-

361.193984

193.3

[M+NH4]+

380.235083

211.4

[M+K]+

401.164418

188.6

[M+H-H2O]+

345.198520

183.8

[M+HCOO]-

407.199461

193.6

[M+CH3COO]-

421.215111

197.8

[M+Na-2H]-

383.175926

185.8

[M]+

362.20071142

185.7

[M]-

362.20180858

185.7

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

Clometherone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe