4'-hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] (C26H30O13)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.175916	219.8
[M+Na]+	573.157858	220.6
[M-H]-	549.161364	225.9
[M+NH4]+	568.202463	220.3
[M+K]+	589.131798	223.6
[M+H-H2O]+	533.165900	212.1
[M+HCOO]-	595.166841	225.4
[M+CH3COO]-	609.182491	240.4
[M+Na-2H]-	571.143306	215.2
[M]+	550.16809142	222.3
[M]-	550.16918858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.175916

219.8

[M+Na]+

573.157858

220.6

[M-H]-

549.161364

225.9

[M+NH4]+

568.202463

220.3

[M+K]+

589.131798

223.6

[M+H-H2O]+

533.165900

212.1

[M+HCOO]-

595.166841

225.4

[M+CH3COO]-

609.182491

240.4

[M+Na-2H]-

571.143306

215.2

[M]+

550.16809142

222.3

[M]-

550.16918858

222.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe