PubChemLite - 1,6-naphthalenedisulfonic acid, 4-((4-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-1-naphthalenyl)azo)-, ammonium sodium salt (C36H25N5O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C36H25N5O10S3/c42-36-25-12-10-23(37-22-6-2-1-3-7-22)18-21(25)19-34(54(49,50)51)35(36)41-40-31-15-14-30(26-8-4-5-9-27(26)31)38-39-32-16-17-33(53(46,47)48)28-13-11-24(20-29(28)32)52(43,44)45/h1-20,37,42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)

InChIKey

UPMPUMMHFPCVEX-UHFFFAOYSA-N

Compound name

4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,6-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]+	784.08363	270.1
[M+Na]+	806.06557	284.9
[M-H]-	782.06907	274.2
[M+NH4]+	801.11017	277.5
[M+K]+	822.03951	272.0
[M+H-H2O]+	766.07361	255.4
[M+HCOO]-	828.07455	278.4
[M+CH3COO]-	842.09020	281.0
[M+Na-2H]-	804.05102	292.2
[M]+	783.07580	314.7
[M]-	783.07690	314.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.08363

270.1

[M+Na]+

806.06557

284.9

[M-H]-

782.06907

274.2

[M+NH4]+

801.11017

277.5

[M+K]+

822.03951

272.0

[M+H-H2O]+

766.07361

255.4

[M+HCOO]-

828.07455

278.4

[M+CH3COO]-

842.09020

281.0

[M+Na-2H]-

804.05102

292.2

[M]+

783.07580

314.7

[M]-

783.07690

314.7

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

1,6-naphthalenedisulfonic acid, 4-((4-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-1-naphthalenyl)azo)-, ammonium sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe