CID 11428188

6-oxo norethindrone acetate

Structural Information

Molecular Formula
C22H26O4
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@H]34)C)C#C
InChI
InChI=1S/C22H26O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19H,5-10,12H2,2-3H3/t15-,16-,17-,19+,21+,22+/m1/s1
InChIKey
VWZKIXMSPWEBCV-KYPKCDLESA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3,6-dioxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

354.1831 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 184.8
[M+Na]+ 377.17232 193.4
[M+NH4]+ 372.21692 191.5
[M+K]+ 393.14626 182.1
[M-H]- 353.17582 177.9
[M+Na-2H]- 375.15777 183.1
[M]+ 354.18255 183.3
[M]- 354.18365 183.3
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

patents stripe