CID 23265223

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

Structural Information

Molecular Formula
C39H32O16
SMILES
C1=CC(=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/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35-,37+,39+/m1/s1
InChIKey
RMWPNUYFHAPTBJ-NRDVXICOSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

756.169 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.17628 260.6
[M+Na]+ 779.15822 267.1
[M-H]- 755.16172 261.3
[M+NH4]+ 774.20282 263.9
[M+K]+ 795.13216 257.7
[M+H-H2O]+ 739.16626 247.8
[M+HCOO]- 801.16720 265.2
[M+CH3COO]- 815.18285 268.6
[M+Na-2H]- 777.14367 283.1
[M]+ 756.16845 281.9
[M]- 756.16955 281.9
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.