PubChemLite - 2,6-bis(3,4,5-trimethoxybenzoylaminomethyl)pyridine (C27H31N3O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=NC(=CC=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C27H31N3O8/c1-33-20-10-16(11-21(34-2)24(20)37-5)26(31)28-14-18-8-7-9-19(30-18)15-29-27(32)17-12-22(35-3)25(38-6)23(13-17)36-4/h7-13H,14-15H2,1-6H3,(H,28,31)(H,29,32)

InChIKey

DMBWRYJLADYFQW-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[[6-[[(3,4,5-trimethoxybenzoyl)amino]methyl]pyridin-2-yl]methyl]benzamide

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]+	526.21838	225.7
[M+Na]+	548.20032	230.1
[M-H]-	524.20382	234.2
[M+NH4]+	543.24492	229.0
[M+K]+	564.17426	229.5
[M+H-H2O]+	508.20836	212.8
[M+HCOO]-	570.20930	246.8
[M+CH3COO]-	584.22495	254.2
[M+Na-2H]-	546.18577	224.1
[M]+	525.21055	236.5
[M]-	525.21165	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21838

225.7

[M+Na]+

548.20032

230.1

[M-H]-

524.20382

234.2

[M+NH4]+

543.24492

229.0

[M+K]+

564.17426

229.5

[M+H-H2O]+

508.20836

212.8

[M+HCOO]-

570.20930

246.8

[M+CH3COO]-

584.22495

254.2

[M+Na-2H]-

546.18577

224.1

[M]+

525.21055

236.5

[M]-

525.21165

236.5

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

2,6-bis(3,4,5-trimethoxybenzoylaminomethyl)pyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe