PubChemLite - 4-({4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-5-methoxy-2-methylphenyl}diazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid (C33H28N8O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NC6=CC=CC=C6

InChI

InChI=1S/C33H28N8O8S2/c1-19-13-26(36-33-38-31(34-21-9-5-3-6-10-21)37-32(39-33)35-22-11-7-4-8-12-22)29(49-2)18-25(19)40-41-27-16-23(50(43,44)45)14-20-15-24(51(46,47)48)17-28(42)30(20)27/h3-18,42H,1-2H3,(H,43,44,45)(H,46,47,48)(H3,34,35,36,37,38,39)

InChIKey

JNXVLVHPIWNQKN-UHFFFAOYSA-N

Compound name

4-[[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic 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]+	729.15444	257.5
[M+Na]+	751.13638	270.1
[M-H]-	727.13988	255.6
[M+NH4]+	746.18098	262.3
[M+K]+	767.11032	255.5
[M+H-H2O]+	711.14442	239.4
[M+HCOO]-	773.14536	263.3
[M+CH3COO]-	787.16101	266.4
[M+Na-2H]-	749.12183	275.4
[M]+	728.14661	295.8
[M]-	728.14771	295.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.15444

257.5

[M+Na]+

751.13638

270.1

[M-H]-

727.13988

255.6

[M+NH4]+

746.18098

262.3

[M+K]+

767.11032

255.5

[M+H-H2O]+

711.14442

239.4

[M+HCOO]-

773.14536

263.3

[M+CH3COO]-

787.16101

266.4

[M+Na-2H]-

749.12183

275.4

[M]+

728.14661

295.8

[M]-

728.14771

295.8

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

4-({4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-5-methoxy-2-methylphenyl}diazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe