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

literature stripe

Patent stripe

patents stripe