PubChemLite - 4-amino-3,6-bis((4-amino-2-sulfophenyl)azo)-5-hydroxy-2,7-naphthalenedisulfonic acid (C22H19N7O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N)S(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)N)S(=O)(=O)O)N)O

InChI

InChI=1S/C22H19N7O13S4/c23-10-1-3-12(14(7-10)43(31,32)33)26-28-20-16(45(37,38)39)5-9-6-17(46(40,41)42)21(22(30)18(9)19(20)25)29-27-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,30H,23-25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

JRVBVQOZBXPUSV-UHFFFAOYSA-N

Compound name

4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-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]+	717.99968	250.7
[M+Na]+	739.98162	263.0
[M-H]-	715.98512	253.6
[M+NH4]+	735.02622	257.2
[M+K]+	755.95556	253.9
[M+H-H2O]+	699.98966	239.3
[M+HCOO]-	761.99060	258.3
[M+CH3COO]-	776.00625	261.3
[M+Na-2H]-	737.96707	276.9
[M]+	716.99185	288.4
[M]-	716.99295	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.99968

250.7

[M+Na]+

739.98162

263.0

[M-H]-

715.98512

253.6

[M+NH4]+

735.02622

257.2

[M+K]+

755.95556

253.9

[M+H-H2O]+

699.98966

239.3

[M+HCOO]-

761.99060

258.3

[M+CH3COO]-

776.00625

261.3

[M+Na-2H]-

737.96707

276.9

[M]+

716.99185

288.4

[M]-

716.99295

288.4

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

4-amino-3,6-bis((4-amino-2-sulfophenyl)azo)-5-hydroxy-2,7-naphthalenedisulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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