CID 59509752

Mirogabalin

Structural Information

Molecular Formula
C12H19NO2
SMILES
CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
InChI
InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
InChIKey
FTBQORVNHOIASH-CKYFFXLPSA-N
Compound name
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

76
References

274
Patents

209.14159 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.14887 151.4
[M+Na]+ 232.13081 154.8
[M+NH4]+ 227.17541 156.2
[M+K]+ 248.10475 151.7
[M-H]- 208.13431 148.9
[M+Na-2H]- 230.11626 151.5
[M]+ 209.14104 149.8
[M]- 209.14214 149.8
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