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 266.0
[M+Na]+ 809.16882 272.6
[M-H]- 785.17232 267.0
[M+NH4]+ 804.21342 269.3
[M+K]+ 825.14276 262.6
[M+H-H2O]+ 769.17686 253.7
[M+HCOO]- 831.17780 270.6
[M+CH3COO]- 845.19345 273.8
[M+Na-2H]- 807.15427 288.8
[M]+ 786.17905 287.0
[M]- 786.18015 287.0
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.