CID 135508851

Chembl37431

Structural Information

Molecular Formula
C20H17NO6
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C2=NC3=C(C=C2)C=CC(=C3O)C(=O)O
InChI
InChI=1S/C20H17NO6/c1-26-15-9-11(10-16(27-2)19(15)23)3-6-13-7-4-12-5-8-14(20(24)25)18(22)17(12)21-13/h3-10,22-23H,1-2H3,(H,24,25)/b6-3+
InChIKey
JAYZCPRQQOZLMY-ZZXKWVIFSA-N
Compound name
8-hydroxy-2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

367.1056 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11288 184.5
[M+Na]+ 390.09482 193.1
[M-H]- 366.09832 187.7
[M+NH4]+ 385.13942 194.6
[M+K]+ 406.06876 188.4
[M+H-H2O]+ 350.10286 175.7
[M+HCOO]- 412.10380 200.8
[M+CH3COO]- 426.11945 212.4
[M+Na-2H]- 388.08027 186.0
[M]+ 367.10505 188.2
[M]- 367.10615 188.2
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.