PubChemLite - Schembl4709054 (C26H25FN4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25FN4O3S/c27-21-13-11-19(12-14-21)22-15-28-25-23(16-29-31(25)24(22)20-9-5-2-6-10-20)26(32)30-35(33,34)17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H,30,32)

InChIKey

UKHIXZRGUBEFJT-UHFFFAOYSA-N

Compound name

N-benzylsulfonyl-7-cyclohexyl-6-(4-fluorophenyl)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]+	493.17043	215.5
[M+Na]+	515.15237	221.9
[M-H]-	491.15587	223.6
[M+NH4]+	510.19697	220.5
[M+K]+	531.12631	214.1
[M+H-H2O]+	475.16041	203.4
[M+HCOO]-	537.16135	225.6
[M+CH3COO]-	551.17700	221.9
[M+Na-2H]-	513.13782	215.9
[M]+	492.16260	214.8
[M]-	492.16370	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17043

215.5

[M+Na]+

515.15237

221.9

[M-H]-

491.15587

223.6

[M+NH4]+

510.19697

220.5

[M+K]+

531.12631

214.1

[M+H-H2O]+

475.16041

203.4

[M+HCOO]-

537.16135

225.6

[M+CH3COO]-

551.17700

221.9

[M+Na-2H]-

513.13782

215.9

[M]+

492.16260

214.8

[M]-

492.16370

214.8

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

Schembl4709054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe