PubChemLite - C.i. direct orange 6 (C28H26N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1N)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C)C)N)S(=O)(=O)O

InChI

InChI=1S/C28H26N6O6S/c1-14-10-17(4-7-21(14)32-31-19-6-9-23(35)20(13-19)28(36)37)18-5-8-22(15(2)11-18)33-34-27-25(29)16(3)12-24(26(27)30)41(38,39)40/h4-13,35H,29-30H2,1-3H3,(H,36,37)(H,38,39,40)

InChIKey

QYRKLZKJMKCVSE-UHFFFAOYSA-N

Compound name

5-[[4-[4-[(2,6-diamino-3-methyl-5-sulfophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic 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]+	575.17073	238.9
[M+Na]+	597.15267	244.4
[M-H]-	573.15617	252.2
[M+NH4]+	592.19727	240.9
[M+K]+	613.12661	240.9
[M+H-H2O]+	557.16071	226.1
[M+HCOO]-	619.16165	259.9
[M+CH3COO]-	633.17730	274.8
[M+Na-2H]-	595.13812	239.7
[M]+	574.16290	242.5
[M]-	574.16400	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17073

238.9

[M+Na]+

597.15267

244.4

[M-H]-

573.15617

252.2

[M+NH4]+

592.19727

240.9

[M+K]+

613.12661

240.9

[M+H-H2O]+

557.16071

226.1

[M+HCOO]-

619.16165

259.9

[M+CH3COO]-

633.17730

274.8

[M+Na-2H]-

595.13812

239.7

[M]+

574.16290

242.5

[M]-

574.16400

242.5

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

C.i. direct orange 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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