Clostebol acetate (C21H29ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1

InChIKey

XYGMEFJSKQEBTO-KUJXMBTLSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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	188.3
[M+Na]+	387.169718	194.9
[M-H]-	363.173224	192.7
[M+NH4]+	382.214323	210.6
[M+K]+	403.143658	188.5
[M+H-H2O]+	347.177760	183.1
[M+HCOO]-	409.178701	193.7
[M+CH3COO]-	423.194351	216.2
[M+Na-2H]-	385.155166	186.6
[M]+	364.17995142	185.9
[M]-	364.18104858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.187776

188.3

[M+Na]+

387.169718

194.9

[M-H]-

363.173224

192.7

[M+NH4]+

382.214323

210.6

[M+K]+

403.143658

188.5

[M+H-H2O]+

347.177760

183.1

[M+HCOO]-

409.178701

193.7

[M+CH3COO]-

423.194351

216.2

[M+Na-2H]-

385.155166

186.6

[M]+

364.17995142

185.9

[M]-

364.18104858

185.9

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

Clostebol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe