CID 105685

67827-52-5

Structural Information

Molecular Formula

C₂₅H₂₄O₆

SMILES

COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)C(=O)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C25H24O6/c1-28-22-13-20(21(26)15-24(27)30-16-18-9-5-3-6-10-18)14-23(29-2)25(22)31-17-19-11-7-4-8-12-19/h3-14H,15-17H2,1-2H3

InChIKey

MZDVSWNINTYWCE-UHFFFAOYSA-N

Compound name

benzyl 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 420.1573 Da
Monoisotopic Mass: 4.5
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]+	421.164576	201.2
[M+Na]+	443.146518	205.9
[M-H]-	419.150024	210.2
[M+NH4]+	438.191123	210.1
[M+K]+	459.120458	203.2
[M+H-H2O]+	403.154560	190.1
[M+HCOO]-	465.155501	222.3
[M+CH3COO]-	479.171151	226.0
[M+Na-2H]-	441.131966	201.3
[M]+	420.15675142	207.9
[M]-	420.15784858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.