CID 71749674

6-keto cyproterone acetate

Structural Information

Molecular Formula
C24H30O5
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)OC(=O)C
InChI
InChI=1S/C24H30O5/c1-12(25)24(29-13(2)26)8-6-16-14-10-21(28)19-11-20(27)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h11,14-18H,5-10H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
InChIKey
WIRUTYUSQYFQAC-FDTZYFLXSA-N
Compound name
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-6,9-dioxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 196.2
[M+Na]+ 421.19854 206.2
[M+NH4]+ 416.24314 208.5
[M+K]+ 437.17248 198.1
[M-H]- 397.20204 204.4
[M+Na-2H]- 419.18399 199.8
[M]+ 398.20877 201.4
[M]- 398.20987 201.4
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.