CID 131751924

Quercetin 7-glucuronide 3-rhamnoside

Structural Information

Molecular Formula
C27H28O17
SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)
InChIKey
WKPJKGBJWOCOIM-UHFFFAOYSA-N
Compound name
6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1326 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13988 234.4
[M+Na]+ 647.12182 235.4
[M+NH4]+ 642.16642 234.8
[M+K]+ 663.09576 241.4
[M-H]- 623.12532 228.5
[M+Na-2H]- 645.10727 255.2
[M]+ 624.13205 232.9
[M]- 624.13315 232.9
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.