PubChemLite - 2-naphthalenesulfonic acid, 7-((3-((4-aminobenzoyl)amino)benzoyl)amino)-4-hydroxy-3-(2-(4-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)-, sodium salt (1:2) (C36H27N7O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)N)C(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C36H27N7O9S2/c37-24-6-4-21(5-7-24)35(45)38-28-3-1-2-22(18-28)36(46)39-29-14-17-31-23(19-29)20-32(54(50,51)52)33(34(31)44)43-42-26-10-8-25(9-11-26)40-41-27-12-15-30(16-13-27)53(47,48)49/h1-20,44H,37H2,(H,38,45)(H,39,46)(H,47,48,49)(H,50,51,52)

InChIKey

OLMUVGULQUUYMK-UHFFFAOYSA-N

Compound name

7-[[3-[(4-aminobenzoyl)amino]benzoyl]amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-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]+	766.13844	271.8
[M+Na]+	788.12038	283.6
[M-H]-	764.12388	275.9
[M+NH4]+	783.16498	278.5
[M+K]+	804.09432	273.6
[M+H-H2O]+	748.12842	253.6
[M+HCOO]-	810.12936	279.1
[M+CH3COO]-	824.14501	281.8
[M+Na-2H]-	786.10583	301.0
[M]+	765.13061	318.2
[M]-	765.13171	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.13844

271.8

[M+Na]+

788.12038

283.6

[M-H]-

764.12388

275.9

[M+NH4]+

783.16498

278.5

[M+K]+

804.09432

273.6

[M+H-H2O]+

748.12842

253.6

[M+HCOO]-

810.12936

279.1

[M+CH3COO]-

824.14501

281.8

[M+Na-2H]-

786.10583

301.0

[M]+

765.13061

318.2

[M]-

765.13171

318.2

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

2-naphthalenesulfonic acid, 7-((3-((4-aminobenzoyl)amino)benzoyl)amino)-4-hydroxy-3-(2-(4-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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