PubChemLite - Benzoic acid, 5-(2-(4'-(2-(2,4-diamino-5-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:2) (C31H24N8O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3N)N)N=NC4=CC=C(C=C4)S(=O)(=O)O)N=NC5=CC(=C(C=C5)C(=O)O)O

InChI

InChI=1S/C31H24N8O6S/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-25(31(41)42)30(40)15-23/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45)

InChIKey

QJTZKCXFTMUONX-UHFFFAOYSA-N

Compound name

4-[[4-[4-[[2,4-diamino-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]+	637.16121	244.7
[M+Na]+	659.14315	247.9
[M-H]-	635.14665	261.9
[M+NH4]+	654.18775	243.7
[M+K]+	675.11709	245.3
[M+H-H2O]+	619.15119	229.7
[M+HCOO]-	681.15213	270.3
[M+CH3COO]-	695.16778	288.8
[M+Na-2H]-	657.12860	288.0
[M]+	636.15338	247.1
[M]-	636.15448	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.16121

244.7

[M+Na]+

659.14315

247.9

[M-H]-

635.14665

261.9

[M+NH4]+

654.18775

243.7

[M+K]+

675.11709

245.3

[M+H-H2O]+

619.15119

229.7

[M+HCOO]-

681.15213

270.3

[M+CH3COO]-

695.16778

288.8

[M+Na-2H]-

657.12860

288.0

[M]+

636.15338

247.1

[M]-

636.15448

247.1

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-(2,4-diamino-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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