PubChemLite - Sn 13232 (C31H36N6O2)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCCCCC(=O)NC3=CC=C(C=C3)NC4=CC=[N+](C=C4)C

InChI

InChI=1S/C31H34N6O2/c1-36-20-16-28(17-21-36)32-24-8-12-26(13-9-24)34-30(38)6-4-3-5-7-31(39)35-27-14-10-25(11-15-27)33-29-18-22-37(2)23-19-29/h8-23H,3-7H2,1-2H3,(H2,34,35,38,39)/p+2

InChIKey

BUHPXGADYACGML-UHFFFAOYSA-P

Compound name

N,N'-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]heptanediamide

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]+	525.29728	232.5
[M+Na]+	547.27922	232.1
[M-H]-	523.28272	241.2
[M+NH4]+	542.32382	232.1
[M+K]+	563.25316	214.0
[M+H-H2O]+	507.28726	222.9
[M+HCOO]-	569.28820	251.7
[M+CH3COO]-	583.30385	242.8
[M+Na-2H]-	545.26467	239.2
[M]+	524.28945	229.1
[M]-	524.29055	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.29728

232.5

[M+Na]+

547.27922

232.1

[M-H]-

523.28272

241.2

[M+NH4]+

542.32382

232.1

[M+K]+

563.25316

214.0

[M+H-H2O]+

507.28726

222.9

[M+HCOO]-

569.28820

251.7

[M+CH3COO]-

583.30385

242.8

[M+Na-2H]-

545.26467

239.2

[M]+

524.28945

229.1

[M]-

524.29055

229.1

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

Sn 13232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe