CID 85277745

4'-hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C26H30O13
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)O)O)O
InChI
InChI=1S/C26H30O13/c1-13(28)14-4-8-17(9-5-14)37-24-21(20(31)19(30)18(10-27)38-24)39-25-22(32)26(34,12-36-25)11-35-23(33)15-2-6-16(29)7-3-15/h2-9,18-22,24-25,27,29-32,34H,10-12H2,1H3
InChIKey
MQJMZJDOAGOKBY-UHFFFAOYSA-N
Compound name
[5-[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.16864 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 221.9
[M+Na]+ 573.15786 227.6
[M+NH4]+ 568.20246 222.9
[M+K]+ 589.13180 229.1
[M-H]- 549.16136 224.2
[M+Na-2H]- 571.14331 221.7
[M]+ 550.16809 222.7
[M]- 550.16919 222.7
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.