Apigenin 7-(2''-acetylglucoside) (C23H22O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C(C(OC1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO)O)O

InChI

InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3

InChIKey

LGPATLKJAZAUNQ-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-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]+	475.123476	206.8
[M+Na]+	497.105418	212.6
[M-H]-	473.108924	213.1
[M+NH4]+	492.150023	209.2
[M+K]+	513.079358	213.6
[M+H-H2O]+	457.113460	197.0
[M+HCOO]-	519.114401	215.9
[M+CH3COO]-	533.130051	230.8
[M+Na-2H]-	495.090866	206.0
[M]+	474.11565142	210.8
[M]-	474.11674858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.123476

206.8

[M+Na]+

497.105418

212.6

[M-H]-

473.108924

213.1

[M+NH4]+

492.150023

209.2

[M+K]+

513.079358

213.6

[M+H-H2O]+

457.113460

197.0

[M+HCOO]-

519.114401

215.9

[M+CH3COO]-

533.130051

230.8

[M+Na-2H]-

495.090866

206.0

[M]+

474.11565142

210.8

[M]-

474.11674858

210.8

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

Apigenin 7-(2''-acetylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe