CID 483765

Chembl343646

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

CC(C)OC1=C(C=C(C=C1)CC2=CC=CC=C2)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C20H20O5/c1-13(2)25-19-9-8-15(10-14-6-4-3-5-7-14)11-16(19)17(21)12-18(22)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)

InChIKey

DDXXGVQDTXIWMM-UHFFFAOYSA-N

Compound name

4-(5-benzyl-2-propan-2-yloxyphenyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 340.13107 Da
Monoisotopic Mass: 3.9
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]+	341.13835	178.8
[M+Na]+	363.12029	183.3
[M-H]-	339.12379	183.7
[M+NH4]+	358.16489	190.7
[M+K]+	379.09423	180.8
[M+H-H2O]+	323.12833	170.7
[M+HCOO]-	385.12927	197.2
[M+CH3COO]-	399.14492	211.2
[M+Na-2H]-	361.10574	177.2
[M]+	340.13052	181.5
[M]-	340.13162	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe