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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16458 201.2
[M+Na]+ 443.14652 205.9
[M-H]- 419.15002 210.2
[M+NH4]+ 438.19112 210.1
[M+K]+ 459.12046 203.2
[M+H-H2O]+ 403.15456 190.1
[M+HCOO]- 465.15550 222.3
[M+CH3COO]- 479.17115 226.0
[M+Na-2H]- 441.13197 201.3
[M]+ 420.15675 207.9
[M]- 420.15785 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.