CID 167832

Dtxsid901021216

Structural Information

Molecular Formula
C25H24O8
SMILES
CC(=O)OC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC)OC
InChI
InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3
InChIKey
GQRYDKSIXWXTSH-UHFFFAOYSA-N
Compound name
[4-[7-(4-acetyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

452.14713 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15441 203.3
[M+Na]+ 475.13635 208.3
[M-H]- 451.13985 209.4
[M+NH4]+ 470.18095 211.5
[M+K]+ 491.11029 206.4
[M+H-H2O]+ 435.14439 194.0
[M+HCOO]- 497.14533 222.5
[M+CH3COO]- 511.16098 232.5
[M+Na-2H]- 473.12180 199.0
[M]+ 452.14658 212.2
[M]- 452.14768 212.2
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

patents stripe