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
4
Annotation Hits

82
References

235
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 151.2
[M+Na]+ 232.13081 156.4
[M-H]- 208.13431 153.8
[M+NH4]+ 227.17541 167.2
[M+K]+ 248.10475 156.4
[M+H-H2O]+ 192.13885 142.1
[M+HCOO]- 254.13979 170.2
[M+CH3COO]- 268.15544 191.1
[M+Na-2H]- 230.11626 152.8
[M]+ 209.14104 158.7
[M]- 209.14214 158.7
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.