CID 5275788

Chembl36640

Structural Information

Molecular Formula
C19H15NO6
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C2=NC3=C(C=C2)C=CC(=C3O)C(=O)O
InChI
InChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,21-23H,1H3,(H,24,25)/b5-2+
InChIKey
CLMLBXMNTZEJCB-GORDUTHDSA-N
Compound name
2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

7
Patents

353.08994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09722 180.3
[M+Na]+ 376.07916 188.9
[M-H]- 352.08266 182.3
[M+NH4]+ 371.12376 190.3
[M+K]+ 392.05310 183.7
[M+H-H2O]+ 336.08720 172.1
[M+HCOO]- 398.08814 195.5
[M+CH3COO]- 412.10379 207.4
[M+Na-2H]- 374.06461 182.0
[M]+ 353.08939 181.9
[M]- 353.09049 181.9
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