CID 3008942

Chembl83419

Structural Information

Molecular Formula
C18H14N2O6
SMILES
C1=CC(=C(C2=C1C=CC(=N2)C(=O)NCC3=CC(=CC(=C3)O)O)O)C(=O)O
InChI
InChI=1S/C18H14N2O6/c21-11-5-9(6-12(22)7-11)8-19-17(24)14-4-2-10-1-3-13(18(25)26)16(23)15(10)20-14/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
InChIKey
KSKQSLOCLASKHX-UHFFFAOYSA-N
Compound name
2-[(3,5-dihydroxyphenyl)methylcarbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

354.08517 Da
Monoisotopic Mass

2.3
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