Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] (C28H32O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)C5=C(O4)C=C(C=C5)O)CO)O)O)CO

InChI

InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3

InChIKey

DFVHSVJRAHZUGZ-UHFFFAOYSA-N

Compound name

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl] acetate

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]+	593.186476	236.0
[M+Na]+	615.168418	238.7
[M-H]-	591.171924	232.9
[M+NH4]+	610.213023	237.1
[M+K]+	631.142358	237.5
[M+H-H2O]+	575.176460	226.2
[M+HCOO]-	637.177401	239.0
[M+CH3COO]-	651.193051	251.4
[M+Na-2H]-	613.153866	254.8
[M]+	592.17865142	243.1
[M]-	592.17974858	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.186476

236.0

[M+Na]+

615.168418

238.7

[M-H]-

591.171924

232.9

[M+NH4]+

610.213023

237.1

[M+K]+

631.142358

237.5

[M+H-H2O]+

575.176460

226.2

[M+HCOO]-

637.177401

239.0

[M+CH3COO]-

651.193051

251.4

[M+Na-2H]-

613.153866

254.8

[M]+

592.17865142

243.1

[M]-

592.17974858

243.1

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

Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe