CID 5042

Rebamipide

Structural Information

Molecular Formula

C₁₉H₁₅ClN₂O₄

SMILES

C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)

InChIKey

ALLWOAVDORUJLA-UHFFFAOYSA-N

Compound name

2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 571
References: 5807
Patents: 370.07202 Da
Monoisotopic Mass: 2.4
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]+	371.079296	180.7
[M+Na]+	393.061238	187.7
[M-H]-	369.064744	184.4
[M+NH4]+	388.105843	191.3
[M+K]+	409.035178	181.3
[M+H-H2O]+	353.069280	172.9
[M+HCOO]-	415.070221	193.7
[M+CH3COO]-	429.085871	213.2
[M+Na-2H]-	391.046686	183.4
[M]+	370.07147142	181.9
[M]-	370.07256858	181.9

Literature stripe

literature stripe

Patent stripe

patents stripe