CID 5832

Norethindrone acetate

Structural Information

Molecular Formula
C22H28O3
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C
InChI
InChI=1S/C22H28O3/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/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
IMONTRJLAWHYGT-ZCPXKWAGSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

845
References

14247
Patents

340.20386 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 186.5
[M+Na]+ 363.19308 196.4
[M-H]- 339.19658 189.6
[M+NH4]+ 358.23768 206.5
[M+K]+ 379.16702 183.7
[M+H-H2O]+ 323.20112 175.1
[M+HCOO]- 385.20206 192.2
[M+CH3COO]- 399.21771 194.1
[M+Na-2H]- 361.17853 184.9
[M]+ 340.20331 176.8
[M]- 340.20441 176.8
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.