CID 157009734

Quercetin 3-o-glucosyl-xyloside

Structural Information

Molecular Formula
C26H28O16
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)CO[C@H]5[C@@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1
InChIKey
ZFGBNYDDAJMWAZ-DGBSRBSYSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 234.7
[M+Na]+ 619.12698 238.8
[M-H]- 595.13048 231.5
[M+NH4]+ 614.17158 236.5
[M+K]+ 635.10092 239.3
[M+H-H2O]+ 579.13502 227.5
[M+HCOO]- 641.13596 238.3
[M+CH3COO]- 655.15161 242.4
[M+Na-2H]- 617.11243 253.8
[M]+ 596.13721 242.5
[M]- 596.13831 242.5
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.