PubChemLite - Schembl14014849 (C32H32N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC2=C3N=CC(=C(N3N=C2)C4CCCCC4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C32H32N4O4S/c1-39-26-16-18-28(19-17-26)41(37,38)35-30-21-34-36-31(25-10-6-3-7-11-25)29(20-33-32(30)36)24-12-14-27(15-13-24)40-22-23-8-4-2-5-9-23/h2,4-5,8-9,12-21,25,35H,3,6-7,10-11,22H2,1H3

InChIKey

CGJHXEDIZMFAPA-UHFFFAOYSA-N

Compound name

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

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]+	569.22168	234.3
[M+Na]+	591.20362	239.3
[M-H]-	567.20712	246.0
[M+NH4]+	586.24822	235.5
[M+K]+	607.17756	231.8
[M+H-H2O]+	551.21166	221.0
[M+HCOO]-	613.21260	245.2
[M+CH3COO]-	627.22825	239.4
[M+Na-2H]-	589.18907	235.3
[M]+	568.21385	236.1
[M]-	568.21495	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.22168

234.3

[M+Na]+

591.20362

239.3

[M-H]-

567.20712

246.0

[M+NH4]+

586.24822

235.5

[M+K]+

607.17756

231.8

[M+H-H2O]+

551.21166

221.0

[M+HCOO]-

613.21260

245.2

[M+CH3COO]-

627.22825

239.4

[M+Na-2H]-

589.18907

235.3

[M]+

568.21385

236.1

[M]-

568.21495

236.1

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

Schembl14014849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe