CID 85245577

4'-hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C28H34O15
SMILES
CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O
InChI
InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3
InChIKey
DPDBFIMFRJQAKL-UHFFFAOYSA-N
Compound name
[5-[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.18976 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19704 235.7
[M+Na]+ 633.17898 236.7
[M+NH4]+ 628.22358 235.7
[M+K]+ 649.15292 239.6
[M-H]- 609.18248 229.1
[M+Na-2H]- 631.16443 250.9
[M]+ 610.18921 233.8
[M]- 610.19031 233.8
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.