CID 3008943

Chembl80008

Structural Information

Molecular Formula
C19H16N2O7
SMILES
COC1=CC(=CC(=C1O)O)CNC(=O)C2=NC3=C(C=CC(=C3O)C(=O)O)C=C2
InChI
InChI=1S/C19H16N2O7/c1-28-14-7-9(6-13(22)17(14)24)8-20-18(25)12-5-3-10-2-4-11(19(26)27)16(23)15(10)21-12/h2-7,22-24H,8H2,1H3,(H,20,25)(H,26,27)
InChIKey
BAPWUHDXKLLFSQ-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxy-5-methoxyphenyl)methylcarbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

384.09576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10304 185.5
[M+Na]+ 407.08498 192.5
[M-H]- 383.08848 187.5
[M+NH4]+ 402.12958 193.6
[M+K]+ 423.05892 189.1
[M+H-H2O]+ 367.09302 176.9
[M+HCOO]- 429.09396 200.9
[M+CH3COO]- 443.10961 216.5
[M+Na-2H]- 405.07043 187.0
[M]+ 384.09521 187.3
[M]- 384.09631 187.3
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.