PubChemLite - Dtxsid50889600 (C27H22ClN7O11S3)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)O)Cl

InChI

InChI=1S/C27H22ClN7O11S3/c1-35(27-31-25(28)30-26(32-27)29-15-3-7-18(8-4-15)47(37,38)39)16-5-9-19-14(11-16)12-22(49(43,44)45)23(24(19)36)34-33-20-10-6-17(46-2)13-21(20)48(40,41)42/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)

InChIKey

IAAFJDPGVQIVED-UHFFFAOYSA-N

Compound name

7-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)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]+	752.03005	234.8
[M+Na]+	774.01199	247.8
[M-H]-	750.01549	234.3
[M+NH4]+	769.05659	240.0
[M+K]+	789.98593	231.2
[M+H-H2O]+	734.02003	219.9
[M+HCOO]-	796.02097	241.6
[M+CH3COO]-	810.03662	245.2
[M+Na-2H]-	771.99744	252.4
[M]+	751.02222	271.1
[M]-	751.02332	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.03005

234.8

[M+Na]+

774.01199

247.8

[M-H]-

750.01549

234.3

[M+NH4]+

769.05659

240.0

[M+K]+

789.98593

231.2

[M+H-H2O]+

734.02003

219.9

[M+HCOO]-

796.02097

241.6

[M+CH3COO]-

810.03662

245.2

[M+Na-2H]-

771.99744

252.4

[M]+

751.02222

271.1

[M]-

751.02332

271.1

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

Dtxsid50889600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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