CID 135508850

Chembl40170

Structural Information

Molecular Formula
C19H15NO5
SMILES
COC1=C(C=CC(=C1)/C=C/C2=NC3=C(C=C2)C=CC(=C3O)C(=O)O)O
InChI
InChI=1S/C19H15NO5/c1-25-16-10-11(3-9-15(16)21)2-6-13-7-4-12-5-8-14(19(23)24)18(22)17(12)20-13/h2-10,21-22H,1H3,(H,23,24)/b6-2+
InChIKey
VGDDVPRZPRKBFZ-QHHAFSJGSA-N
Compound name
8-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

337.09503 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10231 177.2
[M+Na]+ 360.08425 185.7
[M-H]- 336.08775 180.2
[M+NH4]+ 355.12885 188.4
[M+K]+ 376.05819 180.3
[M+H-H2O]+ 320.09229 168.8
[M+HCOO]- 382.09323 193.9
[M+CH3COO]- 396.10888 205.7
[M+Na-2H]- 358.06970 179.9
[M]+ 337.09448 178.7
[M]- 337.09558 178.7
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