PubChemLite - 2,7-naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-((4-((4-((2-hydroxy-4-(phenylamino)phenyl)azo)phenyl)amino)phenyl)azo)-, sodium salt (C34H27N7O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=CC(=C(C=C2)N=NC3=CC=C(C=C3)NC4=CC=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)O

InChI

InChI=1S/C34H27N7O8S2/c35-28-19-27(50(44,45)46)16-20-17-31(51(47,48)49)33(34(43)32(20)28)41-39-25-12-8-23(9-13-25)36-22-6-10-24(11-7-22)38-40-29-15-14-26(18-30(29)42)37-21-4-2-1-3-5-21/h1-19,36-37,42-43H,35H2,(H,44,45,46)(H,47,48,49)

InChIKey

XUYYYCMWTNHILY-UHFFFAOYSA-N

Compound name

5-amino-3-[[4-[4-[(4-anilino-2-hydroxyphenyl)diazenyl]anilino]phenyl]diazenyl]-4-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]+	726.14348	268.2
[M+Na]+	748.12542	280.9
[M-H]-	724.12892	270.7
[M+NH4]+	743.17002	274.7
[M+K]+	764.09936	271.8
[M+H-H2O]+	708.13346	251.0
[M+HCOO]-	770.13440	275.5
[M+CH3COO]-	784.15005	278.2
[M+Na-2H]-	746.11087	296.3
[M]+	725.13565	311.8
[M]-	725.13675	311.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.14348

268.2

[M+Na]+

748.12542

280.9

[M-H]-

724.12892

270.7

[M+NH4]+

743.17002

274.7

[M+K]+

764.09936

271.8

[M+H-H2O]+

708.13346

251.0

[M+HCOO]-

770.13440

275.5

[M+CH3COO]-

784.15005

278.2

[M+Na-2H]-

746.11087

296.3

[M]+

725.13565

311.8

[M]-

725.13675

311.8

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

2,7-naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-((4-((4-((2-hydroxy-4-(phenylamino)phenyl)azo)phenyl)amino)phenyl)azo)-, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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