PubChemLite - Zd-1611 (C22H24N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)CC(C)(C)C(=O)O

InChI

InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)

InChIKey

CDBNTQYPMBJKQZ-UHFFFAOYSA-N

Compound name

3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]pyridin-2-yl]phenyl]-2,2-dimethylpropanoic 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]+	457.15401	208.5
[M+Na]+	479.13595	215.0
[M-H]-	455.13945	213.4
[M+NH4]+	474.18055	212.0
[M+K]+	495.10989	209.6
[M+H-H2O]+	439.14399	198.0
[M+HCOO]-	501.14493	219.1
[M+CH3COO]-	515.16058	231.1
[M+Na-2H]-	477.12140	211.9
[M]+	456.14618	213.2
[M]-	456.14728	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.15401

208.5

[M+Na]+

479.13595

215.0

[M-H]-

455.13945

213.4

[M+NH4]+

474.18055

212.0

[M+K]+

495.10989

209.6

[M+H-H2O]+

439.14399

198.0

[M+HCOO]-

501.14493

219.1

[M+CH3COO]-

515.16058

231.1

[M+Na-2H]-

477.12140

211.9

[M]+

456.14618

213.2

[M]-

456.14728

213.2

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

Zd-1611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe