CID 3008939

Chembl83746

Structural Information

Molecular Formula
C18H14N2O7
SMILES
COC1=CC(=CC(=C1O)O)NC(=O)C2=NC3=C(C=CC(=C3O)C(=O)O)C=C2
InChI
InChI=1S/C18H14N2O7/c1-27-13-7-9(6-12(21)16(13)23)19-17(24)11-5-3-8-2-4-10(18(25)26)15(22)14(8)20-11/h2-7,21-23H,1H3,(H,19,24)(H,25,26)
InChIKey
FVDVDZCXLFPDJY-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxy-5-methoxyphenyl)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

370.0801 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08738 181.1
[M+Na]+ 393.06932 188.6
[M-H]- 369.07282 183.3
[M+NH4]+ 388.11392 189.8
[M+K]+ 409.04326 185.4
[M+H-H2O]+ 353.07736 172.7
[M+HCOO]- 415.07830 196.8
[M+CH3COO]- 429.09395 213.6
[M+Na-2H]- 391.05477 183.1
[M]+ 370.07955 182.6
[M]- 370.08065 182.6
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.