PubChemLite - Chembl1615435 (C32H22N6O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C6=C(C=CC=N6)C=C5)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1

InChI

InChI=1S/C32H22N6O8S2/c39-31-25(13-9-21-3-1-15-33-29(21)31)37-35-23-11-7-19(27(17-23)47(41,42)43)5-6-20-8-12-24(18-28(20)48(44,45)46)36-38-26-14-10-22-4-2-16-34-30(22)32(26)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)/b6-5+,37-35?,38-36?

InChIKey

LMSOINJWIGWBKY-AHMXHEBTSA-N

Compound name

5-[(8-hydroxyquinolin-7-yl)diazenyl]-2-[(E)-2-[4-[(8-hydroxyquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic 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]+	683.10134	250.0
[M+Na]+	705.08328	255.5
[M-H]-	681.08678	259.9
[M+NH4]+	700.12788	246.3
[M+K]+	721.05722	249.9
[M+H-H2O]+	665.09132	237.5
[M+HCOO]-	727.09226	260.7
[M+CH3COO]-	741.10791	276.8
[M+Na-2H]-	703.06873	263.8
[M]+	682.09351	256.5
[M]-	682.09461	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.10134

250.0

[M+Na]+

705.08328

255.5

[M-H]-

681.08678

259.9

[M+NH4]+

700.12788

246.3

[M+K]+

721.05722

249.9

[M+H-H2O]+

665.09132

237.5

[M+HCOO]-

727.09226

260.7

[M+CH3COO]-

741.10791

276.8

[M+Na-2H]-

703.06873

263.8

[M]+

682.09351

256.5

[M]-

682.09461

256.5

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

Chembl1615435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe