CID 5278304

2-[(e)-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-5-[(e)-3-hydroxy-3-oxo-prop-1-enyl]quinoline-7-carboxylic acid

Structural Information

Molecular Formula
C21H15NO7
SMILES
C1=CC(=C(C=C1/C=C/C2=NC3=C(C=C2)C(=CC(=C3O)C(=O)O)/C=C/C(=O)O)O)O
InChI
InChI=1S/C21H15NO7/c23-16-7-2-11(9-17(16)24)1-4-13-5-6-14-12(3-8-18(25)26)10-15(21(28)29)20(27)19(14)22-13/h1-10,23-24,27H,(H,25,26)(H,28,29)/b4-1+,8-3+
InChIKey
JOXFFOVPTDGRFL-ZOVTWTBISA-N
Compound name
5-[(E)-2-carboxyethenyl]-2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.08484 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09212 189.4
[M+Na]+ 416.07406 196.6
[M-H]- 392.07756 189.8
[M+NH4]+ 411.11866 196.7
[M+K]+ 432.04800 190.7
[M+H-H2O]+ 376.08210 181.2
[M+HCOO]- 438.08304 201.9
[M+CH3COO]- 452.09869 213.0
[M+Na-2H]- 414.05951 188.7
[M]+ 393.08429 189.3
[M]- 393.08539 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.