CID 3008948

Chembl81284

Structural Information

Molecular Formula
C18H15N3O6
SMILES
C1=CC(=C(C2=C1C=CC(=N2)NC(=O)NCC3=CC(=C(C=C3)O)O)O)C(=O)O
InChI
InChI=1S/C18H15N3O6/c22-12-5-1-9(7-13(12)23)8-19-18(27)21-14-6-3-10-2-4-11(17(25)26)16(24)15(10)20-14/h1-7,22-24H,8H2,(H,25,26)(H2,19,20,21,27)
InChIKey
MOCKFXGGESYTHB-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)methylcarbamoylamino]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.0961 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10338 181.2
[M+Na]+ 392.08532 187.3
[M-H]- 368.08882 183.1
[M+NH4]+ 387.12992 189.6
[M+K]+ 408.05926 183.3
[M+H-H2O]+ 352.09336 172.6
[M+HCOO]- 414.09430 198.0
[M+CH3COO]- 428.10995 214.8
[M+Na-2H]- 390.07077 184.5
[M]+ 369.09555 180.2
[M]- 369.09665 180.2
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.