CID 3008941

Chembl82633

Structural Information

Molecular Formula
C18H14N2O6
SMILES
C1=CC(=C(C(=C1)O)O)CNC(=O)C2=NC3=C(C=CC(=C3O)C(=O)O)C=C2
InChI
InChI=1S/C18H14N2O6/c21-13-3-1-2-10(15(13)22)8-19-17(24)12-7-5-9-4-6-11(18(25)26)16(23)14(9)20-12/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
InChIKey
YZZGTSSEFVWOMC-UHFFFAOYSA-N
Compound name
2-[(2,3-dihydroxyphenyl)methylcarbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

354.08517 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09245 178.3
[M+Na]+ 377.07439 185.3
[M-H]- 353.07789 180.2
[M+NH4]+ 372.11899 187.5
[M+K]+ 393.04833 181.0
[M+H-H2O]+ 337.08243 170.0
[M+HCOO]- 399.08337 194.0
[M+CH3COO]- 413.09902 209.7
[M+Na-2H]- 375.05984 180.8
[M]+ 354.08462 178.0
[M]- 354.08572 178.0
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