PubChemLite - Schembl14014014 (C27H30N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H30N4O3S/c1-2-35(32,33)30-25-18-29-31-26(22-11-7-4-8-12-22)24(17-28-27(25)31)21-13-15-23(16-14-21)34-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-18,22,30H,2,4,7-8,11-12,19H2,1H3

InChIKey

DYGAYYHUEGDYQY-UHFFFAOYSA-N

Compound name

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

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]+	491.21114	217.2
[M+Na]+	513.19308	223.2
[M-H]-	489.19658	226.3
[M+NH4]+	508.23768	222.4
[M+K]+	529.16702	215.6
[M+H-H2O]+	473.20112	205.5
[M+HCOO]-	535.20206	228.9
[M+CH3COO]-	549.21771	223.8
[M+Na-2H]-	511.17853	218.6
[M]+	490.20331	218.8
[M]-	490.20441	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.21114

217.2

[M+Na]+

513.19308

223.2

[M-H]-

489.19658

226.3

[M+NH4]+

508.23768

222.4

[M+K]+

529.16702

215.6

[M+H-H2O]+

473.20112

205.5

[M+HCOO]-

535.20206

228.9

[M+CH3COO]-

549.21771

223.8

[M+Na-2H]-

511.17853

218.6

[M]+

490.20331

218.8

[M]-

490.20441

218.8

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

Schembl14014014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe