CID 135542186

Chembl37869

Structural Information

Molecular Formula
C18H13NO6
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C18H13NO6/c20-13-7-9(8-14(21)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,20-23H,(H,24,25)/b4-1+
InChIKey
DEHWDDWRZXNDCL-DAFODLJHSA-N
Compound name
8-hydroxy-2-[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

339.07428 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08156 176.2
[M+Na]+ 362.06350 184.9
[M-H]- 338.06700 177.1
[M+NH4]+ 357.10810 186.1
[M+K]+ 378.03744 179.1
[M+H-H2O]+ 322.07154 168.5
[M+HCOO]- 384.07248 190.3
[M+CH3COO]- 398.08813 202.6
[M+Na-2H]- 360.04895 177.9
[M]+ 339.07373 175.8
[M]- 339.07483 175.8
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