PubChemLite - 160512-93-6 (C28H19N5O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC(=CC(=C5)C(=O)O)C(=O)O

InChI

InChI=1S/C28H19N5O8S/c29-17-6-5-14-12-24(42(39,40)41)25(26(34)21(14)13-17)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-18-10-15(27(35)36)9-16(11-18)28(37)38/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41)

InChIKey

QCVIQBCXYSVKLR-UHFFFAOYSA-N

Compound name

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic 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]+	586.10274	228.8
[M+Na]+	608.08468	233.8
[M-H]-	584.08818	239.3
[M+NH4]+	603.12928	231.1
[M+K]+	624.05862	232.2
[M+H-H2O]+	568.09272	217.2
[M+HCOO]-	630.09366	246.9
[M+CH3COO]-	644.10931	269.7
[M+Na-2H]-	606.07013	236.9
[M]+	585.09491	234.6
[M]-	585.09601	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.10274

228.8

[M+Na]+

608.08468

233.8

[M-H]-

584.08818

239.3

[M+NH4]+

603.12928

231.1

[M+K]+

624.05862

232.2

[M+H-H2O]+

568.09272

217.2

[M+HCOO]-

630.09366

246.9

[M+CH3COO]-

644.10931

269.7

[M+Na-2H]-

606.07013

236.9

[M]+

585.09491

234.6

[M]-

585.09601

234.6

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

160512-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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