PubChemLite - 2,7-naphthalenedisulfonic acid, 4-amino-3-[[4-[(2-amino-4-hydroxyphenyl)azo]phenyl]azo]-5-hydroxy-6-(phenylazo)-, disodium salt (C28H22N8O8S2)

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)N=NC5=C(C=C(C=C5)O)N)N)O

InChI

InChI=1S/C28H22N8O8S2/c29-20-14-19(37)10-11-21(20)34-31-17-6-8-18(9-7-17)33-35-26-22(45(39,40)41)12-15-13-23(46(42,43)44)27(28(38)24(15)25(26)30)36-32-16-4-2-1-3-5-16/h1-14,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)

InChIKey

PPLLVGSJHKZANW-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[(2-amino-4-hydroxyphenyl)diazenyl]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]+	663.10748	257.3
[M+Na]+	685.08942	268.5
[M-H]-	661.09292	258.8
[M+NH4]+	680.13402	263.3
[M+K]+	701.06336	261.0
[M+H-H2O]+	645.09746	241.4
[M+HCOO]-	707.09840	264.2
[M+CH3COO]-	721.11405	288.6
[M+Na-2H]-	683.07487	286.8
[M]+	662.09965	298.6
[M]-	662.10075	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.10748

257.3

[M+Na]+

685.08942

268.5

[M-H]-

661.09292

258.8

[M+NH4]+

680.13402

263.3

[M+K]+

701.06336

261.0

[M+H-H2O]+

645.09746

241.4

[M+HCOO]-

707.09840

264.2

[M+CH3COO]-

721.11405

288.6

[M+Na-2H]-

683.07487

286.8

[M]+

662.09965

298.6

[M]-

662.10075

298.6

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-[(2-amino-4-hydroxyphenyl)azo]phenyl]azo]-5-hydroxy-6-(phenylazo)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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