PubChemLite - Chembl576101 (C32H30N4O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NS(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C32H30N4O4S/c37-32(35-41(38,39)27-14-8-3-9-15-27)29-21-34-36-30(25-12-6-2-7-13-25)28(20-33-31(29)36)24-16-18-26(19-17-24)40-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25H,2,6-7,12-13,22H2,(H,35,37)

InChIKey

DWCVXZOZGYFHKA-UHFFFAOYSA-N

Compound name

N-(benzenesulfonyl)-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[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]+	567.20608	232.3
[M+Na]+	589.18802	236.4
[M-H]-	565.19152	243.8
[M+NH4]+	584.23262	233.2
[M+K]+	605.16196	229.0
[M+H-H2O]+	549.19606	219.3
[M+HCOO]-	611.19700	242.5
[M+CH3COO]-	625.21265	237.1
[M+Na-2H]-	587.17347	233.3
[M]+	566.19825	232.5
[M]-	566.19935	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.20608

232.3

[M+Na]+

589.18802

236.4

[M-H]-

565.19152

243.8

[M+NH4]+

584.23262

233.2

[M+K]+

605.16196

229.0

[M+H-H2O]+

549.19606

219.3

[M+HCOO]-

611.19700

242.5

[M+CH3COO]-

625.21265

237.1

[M+Na-2H]-

587.17347

233.3

[M]+

566.19825

232.5

[M]-

566.19935

232.5

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

Chembl576101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe