PubChemLite - Apigenin 7-o-(2''-o-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]+	475.12348	207.8
[M+Na]+	497.10542	219.4
[M+NH4]+	492.15002	210.0
[M+K]+	513.07936	217.7
[M-H]-	473.10892	211.8
[M+Na-2H]-	495.09087	208.5
[M]+	474.11565	210.2
[M]-	474.11675	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

207.8

[M+Na]+

497.10542

219.4

[M+NH4]+

492.15002

210.0

[M+K]+

513.07936

217.7

[M-H]-

473.10892

211.8

[M+Na-2H]-

495.09087

208.5

[M]+

474.11565

210.2

[M]-

474.11675

210.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe