CID 157009733

Quercetin 3-o-xylosyl-glucuronide

Structural Information

Molecular Formula
C26H26O17
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O[C@H]5[C@@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1
InChIKey
DKHSNOLJPXJJMD-GQDNDFQBSA-N
Compound name
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.117 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.12428 236.1
[M+Na]+ 633.10622 239.5
[M-H]- 609.10972 233.8
[M+NH4]+ 628.15082 238.0
[M+K]+ 649.08016 239.9
[M+H-H2O]+ 593.11426 228.7
[M+HCOO]- 655.11520 239.8
[M+CH3COO]- 669.13085 243.8
[M+Na-2H]- 631.09167 255.6
[M]+ 610.11645 245.2
[M]- 610.11755 245.2
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.