4'-hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] (C28H34O15)

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)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

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]+	611.197036	235.0
[M+Na]+	633.178978	238.9
[M-H]-	609.182484	233.8
[M+NH4]+	628.223583	236.7
[M+K]+	649.152918	234.4
[M+H-H2O]+	593.187020	223.0
[M+HCOO]-	655.187961	238.6
[M+CH3COO]-	669.203611	254.3
[M+Na-2H]-	631.164426	254.5
[M]+	610.18921142	243.5
[M]-	610.19030858	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.197036

235.0

[M+Na]+

633.178978

238.9

[M-H]-

609.182484

233.8

[M+NH4]+

628.223583

236.7

[M+K]+

649.152918

234.4

[M+H-H2O]+

593.187020

223.0

[M+HCOO]-

655.187961

238.6

[M+CH3COO]-

669.203611

254.3

[M+Na-2H]-

631.164426

254.5

[M]+

610.18921142

243.5

[M]-

610.19030858

243.5

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-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe