CID 163047315

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C36H36O18
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C36H36O18/c37-12-23-28(43)31(46)33(48)35(52-23)27-22(11-21-26(30(27)45)19(41)10-20(51-21)15-3-5-16(38)6-4-15)53-36-34(49)32(47)29(44)24(54-36)13-50-25(42)8-2-14-1-7-17(39)18(40)9-14/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-2+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1
InChIKey
DPXQMYRXAMWBGO-AMVARPIISA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.1902 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.19748 259.9
[M+Na]+ 779.17942 264.7
[M-H]- 755.18292 258.2
[M+NH4]+ 774.22402 262.2
[M+K]+ 795.15336 259.1
[M+H-H2O]+ 739.18746 251.8
[M+HCOO]- 801.18840 263.6
[M+CH3COO]- 815.20405 267.0
[M+Na-2H]- 777.16487 284.3
[M]+ 756.18965 274.8
[M]- 756.19075 274.8
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.