PubChemLite - Chembl3230671 (C34H30N6O4)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C

InChI

InChI=1S/C34H28N6O4/c1-39-18-4-8-29(21-39)37-31(41)23-10-14-27(15-11-23)35-33(43)25-6-3-7-26(20-25)34(44)36-28-16-12-24(13-17-28)32(42)38-30-9-5-19-40(2)22-30/h3-22H,1-2H3,(H2-2,35,36,37,38,41,42,43,44)/p+2

InChIKey

GYQKEYWJZGNSBJ-UHFFFAOYSA-P

Compound name

1-N,3-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-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]+	587.24013	244.8
[M+Na]+	609.22207	243.8
[M-H]-	585.22557	256.7
[M+NH4]+	604.26667	240.8
[M+K]+	625.19601	227.5
[M+H-H2O]+	569.23011	234.2
[M+HCOO]-	631.23105	262.1
[M+CH3COO]-	645.24670	251.5
[M+Na-2H]-	607.20752	250.3
[M]+	586.23230	239.9
[M]-	586.23340	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.24013

244.8

[M+Na]+

609.22207

243.8

[M-H]-

585.22557

256.7

[M+NH4]+

604.26667

240.8

[M+K]+

625.19601

227.5

[M+H-H2O]+

569.23011

234.2

[M+HCOO]-

631.23105

262.1

[M+CH3COO]-

645.24670

251.5

[M+Na-2H]-

607.20752

250.3

[M]+

586.23230

239.9

[M]-

586.23340

239.9

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

Chembl3230671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe