PubChemLite - 2-naphthalenesulfonic acid, 6-(acetylamino)-4-hydroxy-3-[2-[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:2) (C20H19N3O11S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)O

InChI

InChI=1S/C20H19N3O11S3/c1-12(24)21-14-6-5-13-9-18(36(28,29)30)19(20(25)17(13)11-14)23-22-15-3-2-4-16(10-15)35(26,27)8-7-34-37(31,32)33/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)

InChIKey

POHXOGRTDQNNFM-UHFFFAOYSA-N

Compound name

6-acetamido-4-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)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]+	574.02548	218.6
[M+Na]+	596.00742	222.9
[M+NH4]+	591.05202	218.7
[M+K]+	611.98136	218.5
[M-H]-	572.01092	216.7
[M+Na-2H]-	593.99287	221.9
[M]+	573.01765	219.4
[M]-	573.01875	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.02548

218.6

[M+Na]+

596.00742

222.9

[M+NH4]+

591.05202

218.7

[M+K]+

611.98136

218.5

[M-H]-

572.01092

216.7

[M+Na-2H]-

593.99287

221.9

[M]+

573.01765

219.4

[M]-

573.01875

219.4

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

2-naphthalenesulfonic acid, 6-(acetylamino)-4-hydroxy-3-[2-[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe