CID 6476075

(3r,4s)-2-oxotetrahydrofuran-3,4-diyl (2e,2'e)bis[3-(3,4-dihydroxyphenyl)acrylate]

Structural Information

Molecular Formula
C22H18O10
SMILES
C1[C@@H]([C@H](C(=O)O1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H18O10/c23-14-5-1-12(9-16(14)25)3-7-19(27)31-18-11-30-22(29)21(18)32-20(28)8-4-13-2-6-15(24)17(26)10-13/h1-10,18,21,23-26H,11H2/b7-3+,8-4+/t18-,21+/m0/s1
InChIKey
HRPSHJCISIMFNV-LVWDJMLRSA-N
Compound name
[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.09 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09728 197.0
[M+Na]+ 465.07922 201.8
[M-H]- 441.08272 202.7
[M+NH4]+ 460.12382 203.3
[M+K]+ 481.05316 199.8
[M+H-H2O]+ 425.08726 189.4
[M+HCOO]- 487.08820 211.5
[M+CH3COO]- 501.10385 219.6
[M+Na-2H]- 463.06467 193.0
[M]+ 442.08945 199.3
[M]- 442.09055 199.3
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.