PubChemLite - Dtxsid501341313 (C22H18ClN5O10S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4O)S(=O)(=O)O)Cl

InChI

InChI=1S/C22H18ClN5O10S3/c1-10-18(23)21(26-22(24-10)39(2,31)32)25-14-9-12(40(33,34)35)7-11-8-16(41(36,37)38)19(20(30)17(11)14)28-27-13-5-3-4-6-15(13)29/h3-9,29-30H,1-2H3,(H,24,25,26)(H,33,34,35)(H,36,37,38)

InChIKey

LSGNJZUQGIMEFN-UHFFFAOYSA-N

Compound name

5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic 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]+	643.99768	233.9
[M+Na]+	665.97962	238.8
[M-H]-	641.98312	237.6
[M+NH4]+	661.02422	231.3
[M+K]+	681.95356	232.7
[M+H-H2O]+	625.98766	226.6
[M+HCOO]-	687.98860	231.8
[M+CH3COO]-	702.00425	260.7
[M+Na-2H]-	663.96507	246.4
[M]+	642.98985	241.1
[M]-	642.99095	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.99768

233.9

[M+Na]+

665.97962

238.8

[M-H]-

641.98312

237.6

[M+NH4]+

661.02422

231.3

[M+K]+

681.95356

232.7

[M+H-H2O]+

625.98766

226.6

[M+HCOO]-

687.98860

231.8

[M+CH3COO]-

702.00425

260.7

[M+Na-2H]-

663.96507

246.4

[M]+

642.98985

241.1

[M]-

642.99095

241.1

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

Dtxsid501341313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe