PubChemLite - 6968-33-8 (C34H28N6O14S4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChIKey

COXVTLYNGOIATD-UHFFFAOYSA-N

Compound name

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-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]+	873.06188	280.9
[M+Na]+	895.04382	296.3
[M-H]-	871.04732	286.6
[M+NH4]+	890.08842	288.9
[M+K]+	911.01776	283.1
[M+H-H2O]+	855.05186	269.3
[M+HCOO]-	917.05280	289.4
[M+CH3COO]-	931.06845	291.6
[M+Na-2H]-	893.02927	306.4
[M]+	872.05405	324.7
[M]-	872.05515	324.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.06188

280.9

[M+Na]+

895.04382

296.3

[M-H]-

871.04732

286.6

[M+NH4]+

890.08842

288.9

[M+K]+

911.01776

283.1

[M+H-H2O]+

855.05186

269.3

[M+HCOO]-

917.05280

289.4

[M+CH3COO]-

931.06845

291.6

[M+Na-2H]-

893.02927

306.4

[M]+

872.05405

324.7

[M]-

872.05515

324.7

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

6968-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe