PubChemLite - (1,1'-biphenyl)-2,2'-disulfonic acid, 5,5'-dimethyl-4,4'-bis((2-oxo-1-((phenylamino)carbonyl)propyl)azo)-, disodium salt (C34H32N6O10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H32N6O10S2/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)

InChIKey

ZXMBRABNRTUDRI-UHFFFAOYSA-N

Compound name

5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic 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]+	749.16938	261.4
[M+Na]+	771.15132	271.0
[M-H]-	747.15482	267.5
[M+NH4]+	766.19592	267.8
[M+K]+	787.12526	258.2
[M+H-H2O]+	731.15936	243.0
[M+HCOO]-	793.16030	268.7
[M+CH3COO]-	807.17595	299.1
[M+Na-2H]-	769.13677	293.1
[M]+	748.16155	308.2
[M]-	748.16265	308.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.16938

261.4

[M+Na]+

771.15132

271.0

[M-H]-

747.15482

267.5

[M+NH4]+

766.19592

267.8

[M+K]+

787.12526

258.2

[M+H-H2O]+

731.15936

243.0

[M+HCOO]-

793.16030

268.7

[M+CH3COO]-

807.17595

299.1

[M+Na-2H]-

769.13677

293.1

[M]+

748.16155

308.2

[M]-

748.16265

308.2

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

(1,1'-biphenyl)-2,2'-disulfonic acid, 5,5'-dimethyl-4,4'-bis((2-oxo-1-((phenylamino)carbonyl)propyl)azo)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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