PubChemLite - 6-deschloro-6,7-epoxy cyproterone acetate (C24H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)C5=CC(=O)[C@@H]6C[C@@H]6[C@]35C)C)OC(=O)C

InChI

InChI=1S/C24H30O5/c1-11(25)24(29-12(2)26)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(27)10-17(23)20-21(19)28-20/h10,13-16,19-21H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20-,21+,22+,23+,24+/m1/s1

InChIKey

XFELGPWPVWOTLJ-IWMHJGDMSA-N

Compound name

[(1S,2S,3S,5R,9R,11S,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-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]+	399.21660	201.2
[M+Na]+	421.19854	208.0
[M-H]-	397.20204	206.8
[M+NH4]+	416.24314	210.9
[M+K]+	437.17248	206.7
[M+H-H2O]+	381.20658	197.8
[M+HCOO]-	443.20752	201.8
[M+CH3COO]-	457.22317	206.9
[M+Na-2H]-	419.18399	199.6
[M]+	398.20877	207.0
[M]-	398.20987	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

201.2

[M+Na]+

421.19854

208.0

[M-H]-

397.20204

206.8

[M+NH4]+

416.24314

210.9

[M+K]+

437.17248

206.7

[M+H-H2O]+

381.20658

197.8

[M+HCOO]-

443.20752

201.8

[M+CH3COO]-

457.22317

206.9

[M+Na-2H]-

419.18399

199.6

[M]+

398.20877

207.0

[M]-

398.20987

207.0

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

6-deschloro-6,7-epoxy cyproterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe