CID 90659023

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

Structural Information

Molecular Formula
C40H34O17
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)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C40H34O17/c1-52-28-14-20(4-10-25(28)44)6-12-31(47)53-18-30-34(49)38(56-32(48)13-5-19-2-8-22(41)9-3-19)36(51)40(55-30)57-39-35(50)33-27(46)16-23(42)17-29(33)54-37(39)21-7-11-24(43)26(45)15-21/h2-17,30,34,36,38,40-46,49,51H,18H2,1H3/b12-6+,13-5+/t30-,34-,36-,38+,40+/m1/s1
InChIKey
YFLJCBXRRGLLPD-ITZXOWKKSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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

1
References

0
Patents

786.1796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.18688 267.0
[M+Na]+ 809.16882 269.7
[M+NH4]+ 804.21342 268.9
[M+K]+ 825.14276 273.4
[M-H]- 785.17232 263.7
[M+Na-2H]- 807.15427 289.2
[M]+ 786.17905 267.4
[M]- 786.18015 267.4
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.