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: 247
Patents: 209.14159 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.148866	151.2
[M+Na]+	232.130808	156.4
[M-H]-	208.134314	153.8
[M+NH4]+	227.175413	167.2
[M+K]+	248.104748	156.4
[M+H-H2O]+	192.138850	142.1
[M+HCOO]-	254.139791	170.2
[M+CH3COO]-	268.155441	191.1
[M+Na-2H]-	230.116256	152.8
[M]+	209.14104142	158.7
[M]-	209.14213858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe