CID 3008946

Chembl82029

Structural Information

Molecular Formula
C17H13N3O6
SMILES
C1=CC(=C(C2=C1C=CC(=N2)NC(=O)NC3=CC(=C(C=C3)O)O)O)C(=O)O
InChI
InChI=1S/C17H13N3O6/c21-11-5-3-9(7-12(11)22)18-17(26)20-13-6-2-8-1-4-10(16(24)25)15(23)14(8)19-13/h1-7,21-23H,(H,24,25)(H2,18,19,20,26)
InChIKey
SVORWODTHVXZJB-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)carbamoylamino]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.08044 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08772 176.9
[M+Na]+ 378.06966 183.5
[M-H]- 354.07316 179.0
[M+NH4]+ 373.11426 185.8
[M+K]+ 394.04360 179.7
[M+H-H2O]+ 338.07770 168.5
[M+HCOO]- 400.07864 194.0
[M+CH3COO]- 414.09429 211.8
[M+Na-2H]- 376.05511 180.6
[M]+ 355.07989 175.6
[M]- 355.08099 175.6
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

No patent data available for this compound.