PubChemLite - Disodium 3-((4-(acetylamino)phenyl)azo)-4-hydroxy-5-(((p-tolyl)sulphonyl)amino)naphthalene-2,7-disulphonate (C25H22N4O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)NC(=O)C)S(=O)(=O)O

InChI

InChI=1S/C25H22N4O10S3/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39)

InChIKey

PMYOTWQKVRFARG-UHFFFAOYSA-N

Compound name

3-[(4-acetamidophenyl)diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-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]+	635.05708	236.1
[M+Na]+	657.03902	237.6
[M-H]-	633.04252	240.8
[M+NH4]+	652.08362	234.7
[M+K]+	673.01296	232.5
[M+H-H2O]+	617.04706	226.3
[M+HCOO]-	679.04800	240.4
[M+CH3COO]-	693.06365	264.5
[M+Na-2H]-	655.02447	249.3
[M]+	634.04925	240.1
[M]-	634.05035	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.05708

236.1

[M+Na]+

657.03902

237.6

[M-H]-

633.04252

240.8

[M+NH4]+

652.08362

234.7

[M+K]+

673.01296

232.5

[M+H-H2O]+

617.04706

226.3

[M+HCOO]-

679.04800

240.4

[M+CH3COO]-

693.06365

264.5

[M+Na-2H]-

655.02447

249.3

[M]+

634.04925

240.1

[M]-

634.05035

240.1

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

Disodium 3-((4-(acetylamino)phenyl)azo)-4-hydroxy-5-(((p-tolyl)sulphonyl)amino)naphthalene-2,7-disulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe