PubChemLite - Dtxsid50175196 (C36H34N6O4)

Structural Information

Molecular Formula

SMILES

CC[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)CC

InChI

InChI=1S/C36H32N6O4/c1-3-41-20-6-10-31(23-41)39-33(43)25-12-16-29(17-13-25)37-35(45)27-8-5-9-28(22-27)36(46)38-30-18-14-26(15-19-30)34(44)40-32-11-7-21-42(4-2)24-32/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2

InChIKey

MOYVNNPVGPESAP-UHFFFAOYSA-P

Compound name

1-N,3-N-bis[4-[(1-ethylpyridin-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]+	615.27144	252.8
[M+Na]+	637.25338	250.7
[M-H]-	613.25688	264.1
[M+NH4]+	632.29798	247.6
[M+K]+	653.22732	234.2
[M+H-H2O]+	597.26142	241.7
[M+HCOO]-	659.26236	269.4
[M+CH3COO]-	673.27801	256.9
[M+Na-2H]-	635.23883	257.3
[M]+	614.26361	248.3
[M]-	614.26471	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.27144

252.8

[M+Na]+

637.25338

250.7

[M-H]-

613.25688

264.1

[M+NH4]+

632.29798

247.6

[M+K]+

653.22732

234.2

[M+H-H2O]+

597.26142

241.7

[M+HCOO]-

659.26236

269.4

[M+CH3COO]-

673.27801

256.9

[M+Na-2H]-

635.23883

257.3

[M]+

614.26361

248.3

[M]-

614.26471

248.3

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

Dtxsid50175196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe