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
8
Annotation Hits

7374
References

39160
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 180.6
[M+Na]+ 335.19814 190.9
[M-H]- 311.20164 182.8
[M+NH4]+ 330.24274 201.3
[M+K]+ 351.17208 177.0
[M+H-H2O]+ 295.20618 169.5
[M+HCOO]- 357.20712 186.0
[M+CH3COO]- 371.22277 188.4
[M+Na-2H]- 333.18359 180.0
[M]+ 312.20837 169.1
[M]- 312.20947 169.1
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.