PubChemLite - Schembl14014847 (C31H29ClN4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H29ClN4O3S/c32-25-13-17-27(18-14-25)40(37,38)35-29-20-34-36-30(24-9-5-2-6-10-24)28(19-33-31(29)36)23-11-15-26(16-12-23)39-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-20,24,35H,2,5-6,9-10,21H2

InChIKey

WQXSOEZJSFUJPD-UHFFFAOYSA-N

Compound name

4-chloro-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]+	573.17218	234.4
[M+Na]+	595.15412	241.0
[M-H]-	571.15762	246.2
[M+NH4]+	590.19872	236.7
[M+K]+	611.12806	232.1
[M+H-H2O]+	555.16216	221.5
[M+HCOO]-	617.16310	241.1
[M+CH3COO]-	631.17875	239.8
[M+Na-2H]-	593.13957	235.0
[M]+	572.16435	237.3
[M]-	572.16545	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.17218

234.4

[M+Na]+

595.15412

241.0

[M-H]-

571.15762

246.2

[M+NH4]+

590.19872

236.7

[M+K]+

611.12806

232.1

[M+H-H2O]+

555.16216

221.5

[M+HCOO]-

617.16310

241.1

[M+CH3COO]-

631.17875

239.8

[M+Na-2H]-

593.13957

235.0

[M]+

572.16435

237.3

[M]-

572.16545

237.3

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

Schembl14014847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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