PubChemLite - Benzoic acid, 5-(2-(4'-(2-(2,6-diamino-3-methyl-5-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:2) (C32H26N8O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C32H26N8O6S/c1-18-16-27(39-36-23-10-13-25(14-11-23)47(44,45)46)30(34)31(29(18)33)40-37-22-8-4-20(5-9-22)19-2-6-21(7-3-19)35-38-24-12-15-28(41)26(17-24)32(42)43/h2-17,41H,33-34H2,1H3,(H,42,43)(H,44,45,46)

InChIKey

QUCIBXXBUGRARB-UHFFFAOYSA-N

Compound name

5-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic 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]+	651.17688	251.1
[M+Na]+	673.15882	254.5
[M-H]-	649.16232	268.4
[M+NH4]+	668.20342	249.7
[M+K]+	689.13276	252.0
[M+H-H2O]+	633.16686	235.9
[M+HCOO]-	695.16780	276.2
[M+CH3COO]-	709.18345	292.9
[M+Na-2H]-	671.14427	291.9
[M]+	650.16905	254.1
[M]-	650.17015	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.17688

251.1

[M+Na]+

673.15882

254.5

[M-H]-

649.16232

268.4

[M+NH4]+

668.20342

249.7

[M+K]+

689.13276

252.0

[M+H-H2O]+

633.16686

235.9

[M+HCOO]-

695.16780

276.2

[M+CH3COO]-

709.18345

292.9

[M+Na-2H]-

671.14427

291.9

[M]+

650.16905

254.1

[M]-

650.17015

254.1

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

Benzoic acid, 5-(2-(4'-(2-(2,6-diamino-3-methyl-5-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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