PubChemLite - Apioside (C26H28O14)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

InChI

InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2

InChIKey

NTDLXWMIWOECHG-UHFFFAOYSA-N

Compound name

7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	565.15518	226.3
[M+Na]+	587.13712	227.0
[M+NH4]+	582.18172	226.0
[M+K]+	603.11106	231.9
[M-H]-	563.14062	219.4
[M+Na-2H]-	585.12257	240.5
[M]+	564.14735	224.0
[M]-	564.14845	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

226.3

[M+Na]+

587.13712

227.0

[M+NH4]+

582.18172

226.0

[M+K]+

603.11106

231.9

[M-H]-

563.14062

219.4

[M+Na-2H]-

585.12257

240.5

[M]+

564.14735

224.0

[M]-

564.14845

224.0

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

Apioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe