PubChemLite - Dtxsid001335171 (C35H38N8O2)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)NC3=NC(=NC(=N3)N(CCO)CCO)NC4=CC=C(C=C4)C=CC5=CC=[N+](C=C5)C

InChI

InChI=1S/C35H36N8O2/c1-41-19-15-29(16-20-41)5-3-27-7-11-31(12-8-27)36-33-38-34(40-35(39-33)43(23-25-44)24-26-45)37-32-13-9-28(10-14-32)4-6-30-17-21-42(2)22-18-30/h3-22,44-45H,23-26H2,1-2H3/p+2

InChIKey

NFNINKQAPOVISO-UHFFFAOYSA-P

Compound name

2-[[4,6-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

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]+	603.31905	252.5
[M+Na]+	625.30099	253.3
[M-H]-	601.30449	259.5
[M+NH4]+	620.34559	244.6
[M+K]+	641.27493	231.7
[M+H-H2O]+	585.30903	239.9
[M+HCOO]-	647.30997	265.3
[M+CH3COO]-	661.32562	252.3
[M+Na-2H]-	623.28644	259.7
[M]+	602.31122	248.8
[M]-	602.31232	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.31905

252.5

[M+Na]+

625.30099

253.3

[M-H]-

601.30449

259.5

[M+NH4]+

620.34559

244.6

[M+K]+

641.27493

231.7

[M+H-H2O]+

585.30903

239.9

[M+HCOO]-

647.30997

265.3

[M+CH3COO]-

661.32562

252.3

[M+Na-2H]-

623.28644

259.7

[M]+

602.31122

248.8

[M]-

602.31232

248.8

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

Dtxsid001335171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe