CID 15755764

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

Structural Information

Molecular Formula
C32H30O15
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C32H30O15/c1-15(33)44-14-25-29(42)30(43)31(47-26(39)11-5-17-4-9-21(36)23(38)13-17)32(46-25)45-24-10-6-18(27(40)28(24)41)19(34)7-2-16-3-8-20(35)22(37)12-16/h2-13,25,29-32,35-38,40-43H,14H2,1H3/b7-2+,11-5+/t25-,29-,30+,31-,32-/m1/s1
InChIKey
IBRTYDZLUQXQRB-LWMDQMDGSA-N
Compound name
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.15845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.16573 239.9
[M+Na]+ 677.14767 244.8
[M-H]- 653.15117 239.6
[M+NH4]+ 672.19227 242.1
[M+K]+ 693.12161 235.4
[M+H-H2O]+ 637.15571 225.2
[M+HCOO]- 699.15665 244.0
[M+CH3COO]- 713.17230 262.3
[M+Na-2H]- 675.13312 262.8
[M]+ 654.15790 255.3
[M]- 654.15900 255.3
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.