PubChemLite - 1,7-naphthalenedisulfonic acid, 6-((2-(2-cyclohexylphenoxy)phenyl)azo)-4-(((2,4-dichlorophenoxy)acetyl)amino)-5-hydroxy-, disodium salt (C36H31Cl2N3O10S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=CC=CC=C2OC3=CC=CC=C3N=NC4=C(C5=C(C=CC(=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)COC6=C(C=C(C=C6)Cl)Cl)O

InChI

InChI=1S/C36H31Cl2N3O10S2/c37-22-14-16-29(25(38)18-22)50-20-33(42)39-27-15-17-31(52(44,45)46)24-19-32(53(47,48)49)35(36(43)34(24)27)41-40-26-11-5-7-13-30(26)51-28-12-6-4-10-23(28)21-8-2-1-3-9-21/h4-7,10-19,21,43H,1-3,8-9,20H2,(H,39,42)(H,44,45,46)(H,47,48,49)

InChIKey

CSEBOMOZTNJULG-UHFFFAOYSA-N

Compound name

6-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-hydroxynaphthalene-1,7-disulfonic 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]+	800.09004	258.7
[M+Na]+	822.07198	259.4
[M-H]-	798.07548	270.2
[M+NH4]+	817.11658	253.4
[M+K]+	838.04592	257.9
[M+H-H2O]+	782.08002	249.3
[M+HCOO]-	844.08096	256.5
[M+CH3COO]-	858.09661	288.6
[M+Na-2H]-	820.05743	266.2
[M]+	799.08221	267.4
[M]-	799.08331	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.09004

258.7

[M+Na]+

822.07198

259.4

[M-H]-

798.07548

270.2

[M+NH4]+

817.11658

253.4

[M+K]+

838.04592

257.9

[M+H-H2O]+

782.08002

249.3

[M+HCOO]-

844.08096

256.5

[M+CH3COO]-

858.09661

288.6

[M+Na-2H]-

820.05743

266.2

[M]+

799.08221

267.4

[M]-

799.08331

267.4

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

1,7-naphthalenedisulfonic acid, 6-((2-(2-cyclohexylphenoxy)phenyl)azo)-4-(((2,4-dichlorophenoxy)acetyl)amino)-5-hydroxy-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe