CID 13313

Norgestrienone

Structural Information

Molecular Formula
C20H22O2
SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O
InChI
InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1
InChIKey
GVDMJXQHPUYPHP-FYQPLNBISA-N
Compound name
(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

47
References

3216
Patents

294.162 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16928 176.6
[M+Na]+ 317.15122 189.0
[M-H]- 293.15472 179.6
[M+NH4]+ 312.19582 198.1
[M+K]+ 333.12516 175.2
[M+H-H2O]+ 277.15926 165.4
[M+HCOO]- 339.16020 184.9
[M+CH3COO]- 353.17585 185.6
[M+Na-2H]- 315.13667 178.0
[M]+ 294.16145 167.3
[M]- 294.16255 167.3
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

No patent data available for this compound.