PubChemLite - 2-naphthalenesulfonic acid, 7-((3-aminobenzoyl)amino)-4-hydroxy-3-(2-(4-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)-, sodium salt (1:2) (C29H22N6O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C29H22N6O8S2/c30-19-3-1-2-17(14-19)29(37)31-23-10-13-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-6-4-20(5-7-21)32-33-22-8-11-24(12-9-22)44(38,39)40/h1-16,36H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43)

InChIKey

VZJYJZHUIYBXJP-UHFFFAOYSA-N

Compound name

7-[(3-aminobenzoyl)amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-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]+	647.10134	239.3
[M+Na]+	669.08328	242.0
[M-H]-	645.08678	250.8
[M+NH4]+	664.12788	238.2
[M+K]+	685.05722	238.5
[M+H-H2O]+	629.09132	227.2
[M+HCOO]-	691.09226	254.1
[M+CH3COO]-	705.10791	277.6
[M+Na-2H]-	667.06873	251.2
[M]+	646.09351	243.0
[M]-	646.09461	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.10134

239.3

[M+Na]+

669.08328

242.0

[M-H]-

645.08678

250.8

[M+NH4]+

664.12788

238.2

[M+K]+

685.05722

238.5

[M+H-H2O]+

629.09132

227.2

[M+HCOO]-

691.09226

254.1

[M+CH3COO]-

705.10791

277.6

[M+Na-2H]-

667.06873

251.2

[M]+

646.09351

243.0

[M]-

646.09461

243.0

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

2-naphthalenesulfonic acid, 7-((3-aminobenzoyl)amino)-4-hydroxy-3-(2-(4-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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