CID 135491460

Chembl185770

Structural Information

Molecular Formula
C25H17NO6
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)C3=CC=C(C=C3)C(=O)O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C25H17NO6/c27-20-12-2-14(13-21(20)28)1-9-18-10-7-15-8-11-19(24(30)22(15)26-18)23(29)16-3-5-17(6-4-16)25(31)32/h1-13,27-28,30H,(H,31,32)/b9-1+
InChIKey
ARINVWUCCKZCAL-XLUWADSXSA-N
Compound name
4-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.1056 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.11288 200.4
[M+Na]+ 450.09482 207.1
[M-H]- 426.09832 205.1
[M+NH4]+ 445.13942 206.3
[M+K]+ 466.06876 200.9
[M+H-H2O]+ 410.10286 190.3
[M+HCOO]- 472.10380 213.8
[M+CH3COO]- 486.11945 222.1
[M+Na-2H]- 448.08027 200.4
[M]+ 427.10505 199.9
[M]- 427.10615 199.9
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.