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]+ 420.216936 205.7
[M+Na]+ 442.198878 211.2
[M-H]- 418.202384 207.3
[M+NH4]+ 437.243483 213.6
[M+K]+ 458.172818 203.6
[M+H-H2O]+ 402.206920 196.1
[M+HCOO]- 464.207861 219.7
[M+CH3COO]- 478.223511 224.0
[M+Na-2H]- 440.184326 204.6
[M]+ 419.20911142 208.0
[M]- 419.21020858 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.