CID 510788

Benzenebutanoic acid, 3-(2-benzofuranylmethyl)-5-methoxy-a,g-dioxo-

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

COC1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC3=CC=CC=C3O2

InChI

InChI=1S/C20H16O6/c1-25-15-7-12(6-14(10-15)17(21)11-18(22)20(23)24)8-16-9-13-4-2-3-5-19(13)26-16/h2-7,9-10H,8,11H2,1H3,(H,23,24)

InChIKey

JDRQZEKJIVHFNR-UHFFFAOYSA-N

Compound name

4-[3-(1-benzofuran-2-ylmethyl)-5-methoxyphenyl]-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.0947 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.101976	179.7
[M+Na]+	375.083918	187.4
[M-H]-	351.087424	187.4
[M+NH4]+	370.128523	192.9
[M+K]+	391.057858	185.5
[M+H-H2O]+	335.091960	172.5
[M+HCOO]-	397.092901	200.2
[M+CH3COO]-	411.108551	211.4
[M+Na-2H]-	373.069366	181.0
[M]+	352.09415142	186.4
[M]-	352.09524858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.