CID 483762

Chembl147317

Structural Information

Molecular Formula

C₁₈H₁₆O₅

SMILES

COC1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C18H16O5/c1-23-15-9-13(7-12-5-3-2-4-6-12)8-14(10-15)16(19)11-17(20)18(21)22/h2-6,8-10H,7,11H2,1H3,(H,21,22)

InChIKey

DURCHZYKXQAPKN-UHFFFAOYSA-N

Compound name

4-(3-benzyl-5-methoxyphenyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 312.09976 Da
Monoisotopic Mass: 3.1
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]+	313.107036	170.0
[M+Na]+	335.088978	175.8
[M-H]-	311.092484	175.3
[M+NH4]+	330.133583	183.2
[M+K]+	351.062918	173.1
[M+H-H2O]+	295.097020	162.1
[M+HCOO]-	357.097961	190.1
[M+CH3COO]-	371.113611	204.4
[M+Na-2H]-	333.074426	170.7
[M]+	312.09921142	172.6
[M]-	312.10030858	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe