CID 135480143

Chembl97641

Structural Information

Molecular Formula
C25H19NO5
SMILES
C1=CC(=C(C2=C1C=CC(=N2)/C=C/C3=CC(=C(C=C3)O)O)O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C25H19NO5/c27-20-11-3-15(13-22(20)29)1-5-18-7-6-17-8-10-19(26-24(17)25(18)31)9-2-16-4-12-21(28)23(30)14-16/h1-14,27-31H/b5-1+,9-2+
InChIKey
WXABIPOGPDIRGT-ZSSQTCEHSA-N
Compound name
4-[(E)-2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]ethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.1263 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13358 200.7
[M+Na]+ 436.11552 208.8
[M-H]- 412.11902 204.4
[M+NH4]+ 431.16012 207.4
[M+K]+ 452.08946 200.2
[M+H-H2O]+ 396.12356 190.9
[M+HCOO]- 458.12450 214.3
[M+CH3COO]- 472.14015 208.1
[M+Na-2H]- 434.10097 201.5
[M]+ 413.12575 199.4
[M]- 413.12685 199.4
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.