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 237.4
[M+Na]+ 647.12182 240.7
[M-H]- 623.12532 234.0
[M+NH4]+ 642.16642 239.0
[M+K]+ 663.09576 236.8
[M+H-H2O]+ 607.12986 230.6
[M+HCOO]- 669.13080 240.8
[M+CH3COO]- 683.14645 244.8
[M+Na-2H]- 645.10727 261.2
[M]+ 624.13205 247.8
[M]- 624.13315 247.8
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.