CID 13423625

6-deschloro-6,7-epoxy cyproterone acetate

Structural Information

Molecular Formula
C24H30O5
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

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.20932 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.