CID 13109

Levonorgestrel

Structural Information

Molecular Formula
C21H28O2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
WWYNJERNGUHSAO-XUDSTZEESA-N
Compound name
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7338
References

35606
Patents

312.20892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 178.7
[M+Na]+ 335.19814 187.9
[M+NH4]+ 330.24274 186.9
[M+K]+ 351.17208 175.3
[M-H]- 311.20164 172.9
[M+Na-2H]- 333.18359 177.9
[M]+ 312.20837 177.7
[M]- 312.20947 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe