PubChemLite - 2,7-naphthalenedisulfonic acid, 4-amino-3-((4-(((4-((2-amino-4-hydroxyphenyl)azo)phenyl)amino)carbonyl)phenyl)azo)-5-hydroxy-6-(phenylazo)-, sodium salt (C35H27N9O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)O)N)N)O

InChI

InChI=1S/C35H27N9O9S2/c36-26-18-25(45)14-15-27(26)42-39-24-12-10-21(11-13-24)38-35(47)19-6-8-23(9-7-19)41-43-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)37)44-40-22-4-2-1-3-5-22/h1-18,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53)

InChIKey

GPRBLIUGPXNHTK-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[[4-[(2-amino-4-hydroxyphenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-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]+	782.14458	279.0
[M+Na]+	804.12652	290.4
[M-H]-	780.13002	282.4
[M+NH4]+	799.17112	285.5
[M+K]+	820.10046	282.5
[M+H-H2O]+	764.13456	261.7
[M+HCOO]-	826.13550	285.9
[M+CH3COO]-	840.15115	288.3
[M+Na-2H]-	802.11197	310.9
[M]+	781.13675	325.3
[M]-	781.13785	325.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.14458

279.0

[M+Na]+

804.12652

290.4

[M-H]-

780.13002

282.4

[M+NH4]+

799.17112

285.5

[M+K]+

820.10046

282.5

[M+H-H2O]+

764.13456

261.7

[M+HCOO]-

826.13550

285.9

[M+CH3COO]-

840.15115

288.3

[M+Na-2H]-

802.11197

310.9

[M]+

781.13675

325.3

[M]-

781.13785

325.3

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, 4-amino-3-((4-(((4-((2-amino-4-hydroxyphenyl)azo)phenyl)amino)carbonyl)phenyl)azo)-5-hydroxy-6-(phenylazo)-, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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