PubChemLite - Chembl567909 (C24H24N4O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)NS(=O)(=O)CC4=CC=CC=C4)C5=CC=CO5

InChI

InChI=1S/C24H24N4O5S/c29-23(27-34(31,32)15-16-8-3-1-4-9-16)18-14-20-25-22(19-12-7-13-33-19)21(24(30)28(20)26-18)17-10-5-2-6-11-17/h1,3-4,7-9,12-14,17,26H,2,5-6,10-11,15H2,(H,27,29)

InChIKey

DUORWTDJXKEGFC-UHFFFAOYSA-N

Compound name

N-benzylsulfonyl-6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	481.15401	209.7
[M+Na]+	503.13595	216.4
[M-H]-	479.13945	219.9
[M+NH4]+	498.18055	215.4
[M+K]+	519.10989	211.6
[M+H-H2O]+	463.14399	201.3
[M+HCOO]-	525.14493	221.1
[M+CH3COO]-	539.16058	217.4
[M+Na-2H]-	501.12140	209.3
[M]+	480.14618	211.6
[M]-	480.14728	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15401

209.7

[M+Na]+

503.13595

216.4

[M-H]-

479.13945

219.9

[M+NH4]+

498.18055

215.4

[M+K]+

519.10989

211.6

[M+H-H2O]+

463.14399

201.3

[M+HCOO]-

525.14493

221.1

[M+CH3COO]-

539.16058

217.4

[M+Na-2H]-

501.12140

209.3

[M]+

480.14618

211.6

[M]-

480.14728

211.6

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

Chembl567909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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