CID 321841

Nsc276292

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

COC(=O)C(C(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C(=O)OC

InChI

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

InChIKey

OEVOEEJXYIQEKP-UHFFFAOYSA-N

Compound name

dimethyl 2-(3-oxo-1,3-diphenylpropyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 340.13107 Da
Monoisotopic Mass: 3.2
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	180.2
[M+Na]+	363.12029	183.2
[M-H]-	339.12379	185.8
[M+NH4]+	358.16489	192.2
[M+K]+	379.09423	181.9
[M+H-H2O]+	323.12833	171.6
[M+HCOO]-	385.12927	199.1
[M+CH3COO]-	399.14492	210.7
[M+Na-2H]-	361.10574	179.2
[M]+	340.13052	183.1
[M]-	340.13162	183.1

Literature stripe

literature stripe

Patent stripe

patents stripe