CID 135491457

Chembl360650

Structural Information

Molecular Formula
C26H29NO4
SMILES
CCCCCCCCC(=O)C1=C(C2=C(C=CC(=N2)/C=C/C3=CC(=C(C=C3)O)O)C=C1)O
InChI
InChI=1S/C26H29NO4/c1-2-3-4-5-6-7-8-22(28)21-15-12-19-11-14-20(27-25(19)26(21)31)13-9-18-10-16-23(29)24(30)17-18/h9-17,29-31H,2-8H2,1H3/b13-9+
InChIKey
VQLDSJWNIAEWNF-UKTHLTGXSA-N
Compound name
1-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]nonan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.20966 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.21694 205.7
[M+Na]+ 442.19888 211.2
[M-H]- 418.20238 207.3
[M+NH4]+ 437.24348 213.6
[M+K]+ 458.17282 203.6
[M+H-H2O]+ 402.20692 196.1
[M+HCOO]- 464.20786 219.7
[M+CH3COO]- 478.22351 224.0
[M+Na-2H]- 440.18433 204.6
[M]+ 419.20911 208.0
[M]- 419.21021 208.0
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.