6369-33-1 (C28H28N4O6S)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC(=C(C=C1)C)N=NC2=C(C=C3C=CC(=CC3=C2O)NC4=CC=C(C=C4)OC)S(=O)(=O)O)C(=O)C

InChI

InChI=1S/C28H28N4O6S/c1-5-32(18(3)33)22-11-6-17(2)25(16-22)30-31-27-26(39(35,36)37)14-19-7-8-21(15-24(19)28(27)34)29-20-9-12-23(38-4)13-10-20/h6-16,29,34H,5H2,1-4H3,(H,35,36,37)

InChIKey

LAMMJZSGRJTYHX-UHFFFAOYSA-N

Compound name

3-[[5-[acetyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-hydroxy-6-(4-methoxyanilino)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]+	549.180276	229.4
[M+Na]+	571.162218	233.9
[M-H]-	547.165724	240.6
[M+NH4]+	566.206823	234.3
[M+K]+	587.136158	231.3
[M+H-H2O]+	531.170260	217.8
[M+HCOO]-	593.171201	247.6
[M+CH3COO]-	607.186851	263.4
[M+Na-2H]-	569.147666	232.7
[M]+	548.17245142	236.7
[M]-	548.17354858	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.180276

229.4

[M+Na]+

571.162218

233.9

[M-H]-

547.165724

240.6

[M+NH4]+

566.206823

234.3

[M+K]+

587.136158

231.3

[M+H-H2O]+

531.170260

217.8

[M+HCOO]-

593.171201

247.6

[M+CH3COO]-

607.186851

263.4

[M+Na-2H]-

569.147666

232.7

[M]+

548.17245142

236.7

[M]-

548.17354858

236.7

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

6369-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe