CID 102277007

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

Structural Information

Molecular Formula
C34H32O15
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)COC(=O)/C=C/C4=CC=C(C=C4)O
InChI
InChI=1S/C34H32O15/c1-17(35)46-32-27(16-45-28(41)14-7-19-3-8-21(37)9-4-19)49-34(31(44)33(32)47-18(2)36)48-26-13-10-22(29(42)30(26)43)23(38)11-5-20-6-12-24(39)25(40)15-20/h3-15,27,31-34,37,39-40,42-44H,16H2,1-2H3/b11-5+,14-7+/t27-,31-,32-,33-,34-/m1/s1
InChIKey
UJYBDMFSYTYAFJ-BJBBKTBSSA-N
Compound name
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.17413 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.18141 246.5
[M+Na]+ 703.16335 251.1
[M-H]- 679.16685 247.3
[M+NH4]+ 698.20795 248.9
[M+K]+ 719.13729 240.3
[M+H-H2O]+ 663.17139 231.0
[M+HCOO]- 725.17233 250.6
[M+CH3COO]- 739.18798 268.6
[M+Na-2H]- 701.14880 269.4
[M]+ 680.17358 264.0
[M]- 680.17468 264.0
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.