PubChemLite - 2'',6''-di-o-acetylononin (C26H26O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O

InChI

InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3

InChIKey

WAYQNCRYBDCMOP-UHFFFAOYSA-N

Compound name

[5-acetyloxy-3,4-dihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 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]+	515.15478	216.8
[M+Na]+	537.13672	221.8
[M-H]-	513.14022	226.2
[M+NH4]+	532.18132	219.2
[M+K]+	553.11066	224.3
[M+H-H2O]+	497.14476	205.9
[M+HCOO]-	559.14570	228.7
[M+CH3COO]-	573.16135	242.8
[M+Na-2H]-	535.12217	215.4
[M]+	514.14695	224.8
[M]-	514.14805	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.15478

216.8

[M+Na]+

537.13672

221.8

[M-H]-

513.14022

226.2

[M+NH4]+

532.18132

219.2

[M+K]+

553.11066

224.3

[M+H-H2O]+

497.14476

205.9

[M+HCOO]-

559.14570

228.7

[M+CH3COO]-

573.16135

242.8

[M+Na-2H]-

535.12217

215.4

[M]+

514.14695

224.8

[M]-

514.14805

224.8

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

2'',6''-di-o-acetylononin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe