CID 3065098

6,7-dehydro norethindrone acetate

Structural Information

Molecular Formula
C22H26O3
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@H]34)C)C#C
InChI
InChI=1S/C22H26O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,7,13,17-20H,6,8-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
DQSVONCNGQQILU-ZCPXKWAGSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1882 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19548 186.5
[M+Na]+ 361.17742 197.3
[M-H]- 337.18092 189.9
[M+NH4]+ 356.22202 206.6
[M+K]+ 377.15136 184.5
[M+H-H2O]+ 321.18546 175.0
[M+HCOO]- 383.18640 193.5
[M+CH3COO]- 397.20205 194.6
[M+Na-2H]- 359.16287 185.7
[M]+ 338.18765 178.1
[M]- 338.18875 178.1
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.