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 269.9
[M+Na]+ 823.18447 276.5
[M-H]- 799.18797 271.0
[M+NH4]+ 818.22907 273.2
[M+K]+ 839.15841 265.8
[M+H-H2O]+ 783.19251 257.5
[M+HCOO]- 845.19345 274.4
[M+CH3COO]- 859.20910 277.5
[M+Na-2H]- 821.16992 292.6
[M]+ 800.19470 291.0
[M]- 800.19580 291.0
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.