PubChemLite - 1-naphthalenesulfonic acid, 4-amino-3-((4'-((2-amino-8-hydroxy-6-sulfo-1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium salt (C32H24N6O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C32H24N6O7S2/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34/h1-17,39H,33-34H2,(H,40,41,42)(H,43,44,45)

InChIKey

KXXRNNGEMNIAFA-UHFFFAOYSA-N

Compound name

6-amino-5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic 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]+	669.12208	245.2
[M+Na]+	691.10402	250.3
[M-H]-	667.10752	257.2
[M+NH4]+	686.14862	244.5
[M+K]+	707.07796	246.1
[M+H-H2O]+	651.11206	232.9
[M+HCOO]-	713.11300	259.6
[M+CH3COO]-	727.12865	283.5
[M+Na-2H]-	689.08947	282.4
[M]+	668.11425	249.9
[M]-	668.11535	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.12208

245.2

[M+Na]+

691.10402

250.3

[M-H]-

667.10752

257.2

[M+NH4]+

686.14862

244.5

[M+K]+

707.07796

246.1

[M+H-H2O]+

651.11206

232.9

[M+HCOO]-

713.11300

259.6

[M+CH3COO]-

727.12865

283.5

[M+Na-2H]-

689.08947

282.4

[M]+

668.11425

249.9

[M]-

668.11535

249.9

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

1-naphthalenesulfonic acid, 4-amino-3-((4'-((2-amino-8-hydroxy-6-sulfo-1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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