PubChemLite - Dtxsid901337667 (C28H19N5O11S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC(=C5)C(=O)O)C(=O)O)S(=O)(=O)O)O)N

InChI

InChI=1S/C28H19N5O11S2/c29-16-2-1-13-10-24(46(42,43)44)25(26(34)20(13)11-16)33-32-23-6-5-22(19-4-3-18(12-21(19)23)45(39,40)41)31-30-17-8-14(27(35)36)7-15(9-17)28(37)38/h1-12,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)

InChIKey

YDKMTSABXYVZHM-UHFFFAOYSA-N

Compound name

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-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]+	666.05953	246.5
[M+Na]+	688.04147	257.4
[M-H]-	664.04497	249.4
[M+NH4]+	683.08607	252.4
[M+K]+	704.01541	247.1
[M+H-H2O]+	648.04951	231.3
[M+HCOO]-	710.05045	253.8
[M+CH3COO]-	724.06610	279.1
[M+Na-2H]-	686.02692	272.2
[M]+	665.05170	285.5
[M]-	665.05280	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.05953

246.5

[M+Na]+

688.04147

257.4

[M-H]-

664.04497

249.4

[M+NH4]+

683.08607

252.4

[M+K]+

704.01541

247.1

[M+H-H2O]+

648.04951

231.3

[M+HCOO]-

710.05045

253.8

[M+CH3COO]-

724.06610

279.1

[M+Na-2H]-

686.02692

272.2

[M]+

665.05170

285.5

[M]-

665.05280

285.5

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

Dtxsid901337667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe