CID 44259255

Quercetin 3-(3''-acetyl-alpha-l-arabinofuranoside)

Structural Information

Molecular Formula
C22H20O12
SMILES
CC(=O)O[C@@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
InChI
InChI=1S/C22H20O12/c1-8(24)31-20-15(7-23)33-22(18(20)30)34-21-17(29)16-13(28)5-10(25)6-14(16)32-19(21)9-2-3-11(26)12(27)4-9/h2-6,15,18,20,22-23,25-28,30H,7H2,1H3/t15-,18+,20+,22-/m0/s1
InChIKey
RCFWRYSPIYCQHE-NZIIXAFUSA-N
Compound name
[(2S,3S,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0955 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10278 203.3
[M+Na]+ 499.08472 210.0
[M-H]- 475.08822 209.4
[M+NH4]+ 494.12932 207.1
[M+K]+ 515.05866 211.2
[M+H-H2O]+ 459.09276 195.9
[M+HCOO]- 521.09370 213.5
[M+CH3COO]- 535.10935 229.5
[M+Na-2H]- 497.07017 201.0
[M]+ 476.09495 209.4
[M]- 476.09605 209.4
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.