CID 481643

Chembl82986

Structural Information

Molecular Formula
C18H14N2O7
SMILES
C1=CC(=C(C2=C1C=CC(=N2)C(=O)NCC3=C(C(=C(C=C3)O)O)O)O)C(=O)O
InChI
InChI=1S/C18H14N2O7/c21-12-6-3-9(14(22)16(12)24)7-19-17(25)11-5-2-8-1-4-10(18(26)27)15(23)13(8)20-11/h1-6,21-24H,7H2,(H,19,25)(H,26,27)
InChIKey
IITSQEXMDOMDMJ-UHFFFAOYSA-N
Compound name
8-hydroxy-2-[(2,3,4-trihydroxyphenyl)methylcarbamoyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

370.0801 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08738 181.3
[M+Na]+ 393.06932 188.3
[M-H]- 369.07282 182.2
[M+NH4]+ 388.11392 189.3
[M+K]+ 409.04326 184.4
[M+H-H2O]+ 353.07736 173.2
[M+HCOO]- 415.07830 195.5
[M+CH3COO]- 429.09395 211.8
[M+Na-2H]- 391.05477 182.8
[M]+ 370.07955 181.1
[M]- 370.08065 181.1
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.