CID 5278305

2-[(e)-2-(3,4-dihydroxy-5-methoxy-phenyl)vinyl]-8-hydroxy-quinoline-5,7-dicarboxylic acid

Structural Information

Molecular Formula
C20H15NO8
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C2=NC3=C(C=C2)C(=CC(=C3O)C(=O)O)C(=O)O
InChI
InChI=1S/C20H15NO8/c1-29-15-7-9(6-14(22)18(15)24)2-3-10-4-5-11-12(19(25)26)8-13(20(27)28)17(23)16(11)21-10/h2-8,22-24H,1H3,(H,25,26)(H,27,28)/b3-2+
InChIKey
JQFJAHFUUQQPMR-NSCUHMNNSA-N
Compound name
2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.07977 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08705 188.3
[M+Na]+ 420.06899 196.0
[M-H]- 396.07249 189.1
[M+NH4]+ 415.11359 195.5
[M+K]+ 436.04293 192.0
[M+H-H2O]+ 380.07703 180.1
[M+HCOO]- 442.07797 201.0
[M+CH3COO]- 456.09362 215.3
[M+Na-2H]- 418.05444 187.6
[M]+ 397.07922 190.4
[M]- 397.08032 190.4
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.