PubChemLite - Schembl2083308 (C26H24Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC(=O)C2=C3N=CC(=C(N3N=C2S(=O)(=O)NCC(=O)N)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C26H24Cl2N6O4S/c27-16-11-9-15(10-12-16)23-19(18-7-3-4-8-20(18)28)13-30-24-22(25(36)32-17-5-1-2-6-17)26(33-34(23)24)39(37,38)31-14-21(29)35/h3-4,7-13,17,31H,1-2,5-6,14H2,(H2,29,35)(H,32,36)

InChIKey

XUKGKEPVXJSMGH-UHFFFAOYSA-N

Compound name

2-[(2-amino-2-oxoethyl)sulfamoyl]-6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-cyclopentylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	587.10298	231.9
[M+Na]+	609.08492	238.9
[M-H]-	585.08842	242.3
[M+NH4]+	604.12952	236.4
[M+K]+	625.05886	232.4
[M+H-H2O]+	569.09296	223.5
[M+HCOO]-	631.09390	236.9
[M+CH3COO]-	645.10955	237.9
[M+Na-2H]-	607.07037	230.2
[M]+	586.09515	237.8
[M]-	586.09625	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.10298

231.9

[M+Na]+

609.08492

238.9

[M-H]-

585.08842

242.3

[M+NH4]+

604.12952

236.4

[M+K]+

625.05886

232.4

[M+H-H2O]+

569.09296

223.5

[M+HCOO]-

631.09390

236.9

[M+CH3COO]-

645.10955

237.9

[M+Na-2H]-

607.07037

230.2

[M]+

586.09515

237.8

[M]-

586.09625

237.8

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

Schembl2083308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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