CID 135491451

Chembl189128

Structural Information

Molecular Formula
C24H16N2O6
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(C3=C(C=CC(=N3)/C=C/C4=CC(=C(C=C4)O)O)C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C24H16N2O6/c27-20-12-6-14(13-21(20)28)5-9-16-10-7-15-8-11-18(24(30)22(15)25-16)23(29)17-3-1-2-4-19(17)26(31)32/h1-13,27-28,30H/b9-5+
InChIKey
GNBVLVYZMSESIQ-WEVVVXLNSA-N
Compound name
[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]-(2-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.10083 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10811 199.3
[M+Na]+ 451.09005 204.5
[M-H]- 427.09355 205.0
[M+NH4]+ 446.13465 204.7
[M+K]+ 467.06399 194.2
[M+H-H2O]+ 411.09809 192.9
[M+HCOO]- 473.09903 215.6
[M+CH3COO]- 487.11468 217.1
[M+Na-2H]- 449.07550 203.1
[M]+ 428.10028 197.1
[M]- 428.10138 197.1
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

No patent data available for this compound.