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

570
References

6031
Patents

370.07202 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07930 180.7
[M+Na]+ 393.06124 187.7
[M-H]- 369.06474 184.4
[M+NH4]+ 388.10584 191.3
[M+K]+ 409.03518 181.3
[M+H-H2O]+ 353.06928 172.9
[M+HCOO]- 415.07022 193.7
[M+CH3COO]- 429.08587 213.2
[M+Na-2H]- 391.04669 183.4
[M]+ 370.07147 181.9
[M]- 370.07257 181.9
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