PubChemLite - Clostebol (C19H27ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl

InChI

InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

InChIKey

KCZCIYZKSLLNNH-FBPKJDBXSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-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]+	323.17723	178.5
[M+Na]+	345.15917	185.9
[M-H]-	321.16267	182.0
[M+NH4]+	340.20377	202.0
[M+K]+	361.13311	178.3
[M+H-H2O]+	305.16721	173.6
[M+HCOO]-	367.16815	183.8
[M+CH3COO]-	381.18380	187.9
[M+Na-2H]-	343.14462	178.3
[M]+	322.16940	173.6
[M]-	322.17050	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.17723

178.5

[M+Na]+

345.15917

185.9

[M-H]-

321.16267

182.0

[M+NH4]+

340.20377

202.0

[M+K]+

361.13311

178.3

[M+H-H2O]+

305.16721

173.6

[M+HCOO]-

367.16815

183.8

[M+CH3COO]-

381.18380

187.9

[M+Na-2H]-

343.14462

178.3

[M]+

322.16940

173.6

[M]-

322.17050

173.6

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

Clostebol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe