Trisodium 4-((1-hydroxy-6-((((5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl)amino)carbonyl)amino)-3-sulphonato-2-naphthyl)azo)benzoate (C34H24N6O11S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)S(=O)(=O)O)N=NC6=CC=C(C=C6)C(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C34H24N6O11S2/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)

InChIKey

HDZRWPQUBFZFIJ-UHFFFAOYSA-N

Compound name

4-[[3-hydroxy-6-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoylamino]-1-sulfonaphthalen-2-yl]diazenyl]benzoic 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]+	757.101676	266.0
[M+Na]+	779.083618	277.5
[M-H]-	755.087124	269.8
[M+NH4]+	774.128223	272.4
[M+K]+	795.057558	267.2
[M+H-H2O]+	739.091660	249.3
[M+HCOO]-	801.092601	273.2
[M+CH3COO]-	815.108251	276.1
[M+Na-2H]-	777.069066	293.0
[M]+	756.09385142	309.2
[M]-	756.09494858	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.101676

266.0

[M+Na]+

779.083618

277.5

[M-H]-

755.087124

269.8

[M+NH4]+

774.128223

272.4

[M+K]+

795.057558

267.2

[M+H-H2O]+

739.091660

249.3

[M+HCOO]-

801.092601

273.2

[M+CH3COO]-

815.108251

276.1

[M+Na-2H]-

777.069066

293.0

[M]+

756.09385142

309.2

[M]-

756.09494858

309.2

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

Trisodium 4-((1-hydroxy-6-((((5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl)amino)carbonyl)amino)-3-sulphonato-2-naphthyl)azo)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe