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

literature stripe

Patent stripe

patents stripe