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]+ 741.20253 258.5
[M+Na]+ 763.18447 263.8
[M-H]- 739.18797 258.3
[M+NH4]+ 758.22907 261.2
[M+K]+ 779.15841 259.9
[M+H-H2O]+ 723.19251 248.8
[M+HCOO]- 785.19345 262.6
[M+CH3COO]- 799.20910 266.0
[M+Na-2H]- 761.16992 278.3
[M]+ 740.19470 272.7
[M]- 740.19580 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.