CID 477727

Chembl289303

Structural Information

Molecular Formula

C₁₈H₁₅NO₅

SMILES

C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)CCC3=CC(=C(C=C3)O)O

InChI

InChI=1S/C18H15NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h2-4,6-9,20-22H,1,5H2,(H,23,24)

InChIKey

KKXJVJVTYASYEF-UHFFFAOYSA-N

Compound name

2-[2-(3,4-dihydroxyphenyl)ethyl]-8-hydroxyquinoline-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 325.09503 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.10231	173.7
[M+Na]+	348.08425	181.9
[M-H]-	324.08775	175.6
[M+NH4]+	343.12885	184.8
[M+K]+	364.05819	176.5
[M+H-H2O]+	308.09229	165.7
[M+HCOO]-	370.09323	189.0
[M+CH3COO]-	384.10888	202.0
[M+Na-2H]-	346.06970	176.5
[M]+	325.09448	174.0
[M]-	325.09558	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe