PubChemLite - Schembl14014844 (C31H30N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H30N4O3S/c36-39(37,27-14-8-3-9-15-27)34-29-21-33-35-30(25-12-6-2-7-13-25)28(20-32-31(29)35)24-16-18-26(19-17-24)38-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25,34H,2,6-7,12-13,22H2

InChIKey

TWKDLKXCAZBWLZ-UHFFFAOYSA-N

Compound name

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

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]+	539.21114	226.7
[M+Na]+	561.19308	231.9
[M-H]-	537.19658	238.2
[M+NH4]+	556.23768	229.1
[M+K]+	577.16702	223.5
[M+H-H2O]+	521.20112	213.6
[M+HCOO]-	583.20206	237.9
[M+CH3COO]-	597.21771	232.2
[M+Na-2H]-	559.17853	228.5
[M]+	538.20331	226.6
[M]-	538.20441	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21114

226.7

[M+Na]+

561.19308

231.9

[M-H]-

537.19658

238.2

[M+NH4]+

556.23768

229.1

[M+K]+

577.16702

223.5

[M+H-H2O]+

521.20112

213.6

[M+HCOO]-

583.20206

237.9

[M+CH3COO]-

597.21771

232.2

[M+Na-2H]-

559.17853

228.5

[M]+

538.20331

226.6

[M]-

538.20441

226.6

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

Schembl14014844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe