PubChemLite - 15beta-hydroxyosaterone acetate (C22H27ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27ClO6/c1-11(24)22(29-12(2)25)9-17(26)19-13-7-16(23)15-8-18(27)28-10-20(15,3)14(13)5-6-21(19,22)4/h7-8,13-14,17,19,26H,5-6,9-10H2,1-4H3/t13-,14+,17-,19-,20-,21+,22+/m1/s1

InChIKey

PUVIUQNYQQPAQB-LZGXPLDUSA-N

Compound name

[(1R,3R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-3-hydroxy-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]+	423.15691	192.7
[M+Na]+	445.13885	201.1
[M-H]-	421.14235	197.4
[M+NH4]+	440.18345	212.7
[M+K]+	461.11279	197.4
[M+H-H2O]+	405.14689	189.4
[M+HCOO]-	467.14783	196.6
[M+CH3COO]-	481.16348	224.7
[M+Na-2H]-	443.12430	193.5
[M]+	422.14908	195.6
[M]-	422.15018	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.15691

192.7

[M+Na]+

445.13885

201.1

[M-H]-

421.14235

197.4

[M+NH4]+

440.18345

212.7

[M+K]+

461.11279

197.4

[M+H-H2O]+

405.14689

189.4

[M+HCOO]-

467.14783

196.6

[M+CH3COO]-

481.16348

224.7

[M+Na-2H]-

443.12430

193.5

[M]+

422.14908

195.6

[M]-

422.15018

195.6

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

15beta-hydroxyosaterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe