PubChemLite - Osaterone acetate (C22H27ClO5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)OC[C@]34C)Cl)C)OC(=O)C

InChI

InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1

InChIKey

KKTIOMQDFOYCEN-OFUYBIASSA-N

Compound name

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-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]+	407.16198	191.3
[M+Na]+	429.14392	199.4
[M-H]-	405.14742	197.0
[M+NH4]+	424.18852	212.4
[M+K]+	445.11786	195.4
[M+H-H2O]+	389.15196	187.0
[M+HCOO]-	451.15290	196.5
[M+CH3COO]-	465.16855	223.2
[M+Na-2H]-	427.12937	192.2
[M]+	406.15415	193.8
[M]-	406.15525	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.16198

191.3

[M+Na]+

429.14392

199.4

[M-H]-

405.14742

197.0

[M+NH4]+

424.18852

212.4

[M+K]+

445.11786

195.4

[M+H-H2O]+

389.15196

187.0

[M+HCOO]-

451.15290

196.5

[M+CH3COO]-

465.16855

223.2

[M+Na-2H]-

427.12937

192.2

[M]+

406.15415

193.8

[M]-

406.15525

193.8

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

Osaterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe