PubChemLite - 2-naphthalenesulfonic acid, 3-(2-(4-(2-(2,4-dimethyl-6-sulfophenyl)diazenyl)-2,5-dimethylphenyl)diazenyl)-4-hydroxy-7-(phenylamino)-, sodium salt (1:2) (C32H29N5O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)S(=O)(=O)O)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)C)C

InChI

InChI=1S/C32H29N5O7S2/c1-18-12-21(4)30(28(13-18)45(39,40)41)36-34-26-14-20(3)27(15-19(26)2)35-37-31-29(46(42,43)44)17-22-16-24(10-11-25(22)32(31)38)33-23-8-6-5-7-9-23/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44)

InChIKey

AVGNPNVKTQEJNK-UHFFFAOYSA-N

Compound name

7-anilino-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic 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]+	660.15808	253.2
[M+Na]+	682.14002	257.9
[M-H]-	658.14352	265.7
[M+NH4]+	677.18462	253.0
[M+K]+	698.11396	253.3
[M+H-H2O]+	642.14806	240.4
[M+HCOO]-	704.14900	266.9
[M+CH3COO]-	718.16465	282.7
[M+Na-2H]-	680.12547	261.1
[M]+	659.15025	260.2
[M]-	659.15135	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.15808

253.2

[M+Na]+

682.14002

257.9

[M-H]-

658.14352

265.7

[M+NH4]+

677.18462

253.0

[M+K]+

698.11396

253.3

[M+H-H2O]+

642.14806

240.4

[M+HCOO]-

704.14900

266.9

[M+CH3COO]-

718.16465

282.7

[M+Na-2H]-

680.12547

261.1

[M]+

659.15025

260.2

[M]-

659.15135

260.2

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

2-naphthalenesulfonic acid, 3-(2-(4-(2-(2,4-dimethyl-6-sulfophenyl)diazenyl)-2,5-dimethylphenyl)diazenyl)-4-hydroxy-7-(phenylamino)-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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