PubChemLite - Osaterone (C20H25ClO4)

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)O

InChI

InChI=1S/C20H25ClO4/c1-11(22)20(24)7-5-14-12-8-16(21)15-9-17(23)25-10-18(15,2)13(12)4-6-19(14,20)3/h8-9,12-14,24H,4-7,10H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

InChIKey

ZLLOIFNEEWYATC-XMUHMHRVSA-N

Compound name

(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-1-hydroxy-9a,11a-dimethyl-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-7-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]+	365.15141	182.4
[M+Na]+	387.13335	191.3
[M-H]-	363.13685	187.2
[M+NH4]+	382.17795	204.8
[M+K]+	403.10729	186.1
[M+H-H2O]+	347.14139	178.2
[M+HCOO]-	409.14233	187.5
[M+CH3COO]-	423.15798	192.4
[M+Na-2H]-	385.11880	184.5
[M]+	364.14358	182.4
[M]-	364.14468	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.15141

182.4

[M+Na]+

387.13335

191.3

[M-H]-

363.13685

187.2

[M+NH4]+

382.17795

204.8

[M+K]+

403.10729

186.1

[M+H-H2O]+

347.14139

178.2

[M+HCOO]-

409.14233

187.5

[M+CH3COO]-

423.15798

192.4

[M+Na-2H]-

385.11880

184.5

[M]+

364.14358

182.4

[M]-

364.14468

182.4

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

Osaterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe