PubChemLite - 133-66-4 (C44H36N12O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8

InChI

InChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)

InChIKey

HRHCYUBSBRXMIN-UHFFFAOYSA-N

Compound name

5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

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]+	893.23952	264.5
[M+Na]+	915.22146	278.4
[M-H]-	891.22496	261.1
[M+NH4]+	910.26606	269.2
[M+K]+	931.19540	261.8
[M+H-H2O]+	875.22950	243.2
[M+HCOO]-	937.23044	269.9
[M+CH3COO]-	951.24609	272.5
[M+Na-2H]-	913.20691	279.4
[M]+	892.23169	309.2
[M]-	892.23279	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

893.23952

264.5

[M+Na]+

915.22146

278.4

[M-H]-

891.22496

261.1

[M+NH4]+

910.26606

269.2

[M+K]+

931.19540

261.8

[M+H-H2O]+

875.22950

243.2

[M+HCOO]-

937.23044

269.9

[M+CH3COO]-

951.24609

272.5

[M+Na-2H]-

913.20691

279.4

[M]+

892.23169

309.2

[M]-

892.23279

309.2

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

133-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe