PubChemLite - Schembl14014851 (C32H32N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NS(=O)(=O)CC4=CC=CC=C4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C32H32N4O3S/c37-40(38,23-25-12-6-2-7-13-25)35-30-21-34-36-31(27-14-8-3-9-15-27)29(20-33-32(30)36)26-16-18-28(19-17-26)39-22-24-10-4-1-5-11-24/h1-2,4-7,10-13,16-21,27,35H,3,8-9,14-15,22-23H2

InChIKey

NWMKOTBVOXOOAL-UHFFFAOYSA-N

Compound name

N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-1-phenylmethanesulfonamide

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]+	553.22678	230.4
[M+Na]+	575.20872	235.1
[M-H]-	551.21222	241.7
[M+NH4]+	570.25332	232.2
[M+K]+	591.18266	226.6
[M+H-H2O]+	535.21676	217.1
[M+HCOO]-	597.21770	241.3
[M+CH3COO]-	611.23335	235.6
[M+Na-2H]-	573.19417	231.8
[M]+	552.21895	230.5
[M]-	552.22005	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.22678

230.4

[M+Na]+

575.20872

235.1

[M-H]-

551.21222

241.7

[M+NH4]+

570.25332

232.2

[M+K]+

591.18266

226.6

[M+H-H2O]+

535.21676

217.1

[M+HCOO]-

597.21770

241.3

[M+CH3COO]-

611.23335

235.6

[M+Na-2H]-

573.19417

231.8

[M]+

552.21895

230.5

[M]-

552.22005

230.5

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

Schembl14014851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe