Chembl3230668 (C36H38N6O4)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C34CCC(CC3)(CC4)C(=O)NC5=CC=C(C=C5)C(=O)NC6=C[N+](=CC=C6)C

InChI

InChI=1S/C36H36N6O4/c1-41-21-3-5-29(23-41)37-31(43)25-7-11-27(12-8-25)39-33(45)35-15-18-36(19-16-35,20-17-35)34(46)40-28-13-9-26(10-14-28)32(44)38-30-6-4-22-42(2)24-30/h3-14,21-24H,15-20H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2

InChIKey

WWIVYJLQNDBJED-UHFFFAOYSA-P

Compound name

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide

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]+	619.302776	230.1
[M+Na]+	641.284718	225.1
[M-H]-	617.288224	233.5
[M+NH4]+	636.329323	232.5
[M+K]+	657.258658	212.2
[M+H-H2O]+	601.292760	219.6
[M+HCOO]-	663.293701	235.0
[M+CH3COO]-	677.309351	258.4
[M+Na-2H]-	639.270166	243.0
[M]+	618.29495142	226.0
[M]-	618.29604858	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.302776

230.1

[M+Na]+

641.284718

225.1

[M-H]-

617.288224

233.5

[M+NH4]+

636.329323

232.5

[M+K]+

657.258658

212.2

[M+H-H2O]+

601.292760

219.6

[M+HCOO]-

663.293701

235.0

[M+CH3COO]-

677.309351

258.4

[M+Na-2H]-

639.270166

243.0

[M]+

618.29495142

226.0

[M]-

618.29604858

226.0

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

Chembl3230668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe