CID 5481880

Quercetin 3-o-(2'',6''-digalloyl)-beta-d-galactopyranoiside

Structural Information

Molecular Formula
C38H34O17
SMILES
CC1=CC(=CC(=C1C)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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
InChI
InChI=1S/C38H34O17/c1-14-6-18(7-15(2)16(14)3)36(49)51-13-27-30(46)32(48)35(54-37(50)19-9-24(43)29(45)25(44)10-19)38(53-27)55-34-31(47)28-23(42)11-20(39)12-26(28)52-33(34)17-4-5-21(40)22(41)8-17/h4-12,27,30,32,35,38-46,48H,13H2,1-3H3/t27-,30-,32+,35-,38+/m1/s1
InChIKey
ZIMSXHFHTXHVSR-XPKWAKNKSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

762.1796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.18688 263.0
[M+Na]+ 785.16882 270.7
[M-H]- 761.17232 264.5
[M+NH4]+ 780.21342 267.0
[M+K]+ 801.14276 260.3
[M+H-H2O]+ 745.17686 252.5
[M+HCOO]- 807.17780 268.2
[M+CH3COO]- 821.19345 271.5
[M+Na-2H]- 783.15427 287.6
[M]+ 762.17905 285.4
[M]- 762.18015 285.4
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.