CID 6445902

Acetic acid, ((4,7-dimethoxy-5-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-6-benzofuranyl)oxy)-

Structural Information

Molecular Formula
C21H18O8
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCC(=O)O)C(=O)/C=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C21H18O8/c1-26-18-14-9-10-28-19(14)21(27-2)20(29-11-16(24)25)17(18)15(23)8-5-12-3-6-13(22)7-4-12/h3-10,22H,11H2,1-2H3,(H,24,25)/b8-5+
InChIKey
XIDRHVRUBSKXTF-VMPITWQZSA-N
Compound name
2-[[5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.10016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.107436 189.1
[M+Na]+ 421.089378 197.3
[M-H]- 397.092884 195.8
[M+NH4]+ 416.133983 200.1
[M+K]+ 437.063318 195.6
[M+H-H2O]+ 381.097420 181.6
[M+HCOO]- 443.098361 208.9
[M+CH3COO]- 457.114011 217.8
[M+Na-2H]- 419.074826 189.6
[M]+ 398.09961142 198.4
[M]- 398.10070858 198.4
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.