CID 15755766

[(2r,3s,4s,5r,6s)-6-[4-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C39H34O16
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C(C=C3)C(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C39H34O16/c40-23-8-1-20(2-9-23)6-15-32(46)52-19-31-36(50)37(51)38(55-33(47)16-7-22-5-13-27(43)29(45)18-22)39(54-31)53-30-14-10-24(34(48)35(30)49)25(41)11-3-21-4-12-26(42)28(44)17-21/h1-18,31,36-40,42-45,48-51H,19H2/b11-3+,15-6+,16-7+/t31-,36-,37+,38-,39-/m1/s1
InChIKey
VZXQHTJVWMHMSB-STAAEYCOSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.1847 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.19198 256.9
[M+Na]+ 781.17392 263.0
[M-H]- 757.17742 258.1
[M+NH4]+ 776.21852 259.9
[M+K]+ 797.14786 252.6
[M+H-H2O]+ 741.18196 241.1
[M+HCOO]- 803.18290 261.3
[M+CH3COO]- 817.19855 264.7
[M+Na-2H]- 779.15937 280.1
[M]+ 758.18415 276.4
[M]- 758.18525 276.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.