CID 90659035

Isorhamnetin 3-o-(3""-o-p-coumaroyl, 6""-o-feruloyl)-glucoside

Structural Information

Molecular Formula
C41H36O17
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C41H36O17/c1-52-28-15-21(5-11-25(28)44)7-13-32(47)54-19-31-35(49)39(57-33(48)14-6-20-3-9-23(42)10-4-20)37(51)41(56-31)58-40-36(50)34-27(46)17-24(43)18-30(34)55-38(40)22-8-12-26(45)29(16-22)53-2/h3-18,31,35,37,39,41-46,49,51H,19H2,1-2H3/b13-7+,14-6+/t31-,35-,37-,39+,41+/m1/s1
InChIKey
MECAFZQCMAEWNI-NZTQYLCGSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.19525 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.20253 270.9
[M+Na]+ 823.18447 273.5
[M+NH4]+ 818.22907 272.7
[M+K]+ 839.15841 277.1
[M-H]- 799.18797 267.6
[M+Na-2H]- 821.16992 293.1
[M]+ 800.19470 271.3
[M]- 800.19580 271.3
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.