PubChemLite - Schembl14014804 (C26H28N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C26H28N4O3S/c1-34(31,32)29-24-17-28-30-25(21-10-6-3-7-11-21)23(16-27-26(24)30)20-12-14-22(15-13-20)33-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17,21,29H,3,6-7,10-11,18H2,1H3

InChIKey

FMWXIJUQVHXFMN-UHFFFAOYSA-N

Compound name

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

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]+	477.19548	213.2
[M+Na]+	499.17742	219.7
[M-H]-	475.18092	222.6
[M+NH4]+	494.22202	219.1
[M+K]+	515.15136	212.3
[M+H-H2O]+	459.18546	201.8
[M+HCOO]-	521.18640	225.3
[M+CH3COO]-	535.20205	220.3
[M+Na-2H]-	497.16287	215.1
[M]+	476.18765	214.6
[M]-	476.18875	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.19548

213.2

[M+Na]+

499.17742

219.7

[M-H]-

475.18092

222.6

[M+NH4]+

494.22202

219.1

[M+K]+

515.15136

212.3

[M+H-H2O]+

459.18546

201.8

[M+HCOO]-

521.18640

225.3

[M+CH3COO]-

535.20205

220.3

[M+Na-2H]-

497.16287

215.1

[M]+

476.18765

214.6

[M]-

476.18875

214.6

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

Schembl14014804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe