CID 10439990

[(3s,4r,5s)-5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C36H36O17
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3/b11-4+/t24-,27-,29+,32-,33+,34+,35+,36-/m1/s1
InChIKey
UWRVNAYXPMAZQA-DYYPYGAYSA-N
Compound name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.202526 258.5
[M+Na]+ 763.184468 263.8
[M-H]- 739.187974 258.3
[M+NH4]+ 758.229073 261.2
[M+K]+ 779.158408 259.9
[M+H-H2O]+ 723.192510 248.8
[M+HCOO]- 785.193451 262.6
[M+CH3COO]- 799.209101 266.0
[M+Na-2H]- 761.169916 278.3
[M]+ 740.19470142 272.7
[M]- 740.19579858 272.7
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.