PubChemLite - Schembl14014859 (C29H28N4O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28N4O3S2/c34-38(35,25-15-16-37-20-25)32-27-18-31-33-28(23-9-5-2-6-10-23)26(17-30-29(27)33)22-11-13-24(14-12-22)36-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,20,23,32H,2,5-6,9-10,19H2

InChIKey

JQIRBVCPZQJWMZ-UHFFFAOYSA-N

Compound name

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

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]+	545.16758	224.0
[M+Na]+	567.14952	231.5
[M-H]-	543.15302	236.6
[M+NH4]+	562.19412	229.6
[M+K]+	583.12346	223.7
[M+H-H2O]+	527.15756	215.2
[M+HCOO]-	589.15850	233.4
[M+CH3COO]-	603.17415	230.8
[M+Na-2H]-	565.13497	223.7
[M]+	544.15975	226.6
[M]-	544.16085	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16758

224.0

[M+Na]+

567.14952

231.5

[M-H]-

543.15302

236.6

[M+NH4]+

562.19412

229.6

[M+K]+

583.12346

223.7

[M+H-H2O]+

527.15756

215.2

[M+HCOO]-

589.15850

233.4

[M+CH3COO]-

603.17415

230.8

[M+Na-2H]-

565.13497

223.7

[M]+

544.15975

226.6

[M]-

544.16085

226.6

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

Schembl14014859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe