PubChemLite - Clostebol propionate (C22H31ClO3)

Structural Information

Molecular Formula

SMILES

CCC(=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/C22H31ClO3/c1-4-19(25)26-18-8-7-14-13-5-6-16-20(23)17(24)10-12-21(16,2)15(13)9-11-22(14,18)3/h13-15,18H,4-12H2,1-3H3/t13-,14-,15-,18-,21+,22-/m0/s1

InChIKey

WNUBDFJMQBMNQB-DXODLALXSA-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] propanoate

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]+	379.20345	192.8
[M+Na]+	401.18539	199.0
[M-H]-	377.18889	196.9
[M+NH4]+	396.22999	214.4
[M+K]+	417.15933	192.3
[M+H-H2O]+	361.19343	187.4
[M+HCOO]-	423.19437	197.8
[M+CH3COO]-	437.21002	219.1
[M+Na-2H]-	399.17084	190.6
[M]+	378.19562	190.7
[M]-	378.19672	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.20345

192.8

[M+Na]+

401.18539

199.0

[M-H]-

377.18889

196.9

[M+NH4]+

396.22999

214.4

[M+K]+

417.15933

192.3

[M+H-H2O]+

361.19343

187.4

[M+HCOO]-

423.19437

197.8

[M+CH3COO]-

437.21002

219.1

[M+Na-2H]-

399.17084

190.6

[M]+

378.19562

190.7

[M]-

378.19672

190.7

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

Clostebol propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe