PubChemLite - Schembl6338367 (C26H31N7O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCNCC2)C3=NC4=C(N(N=C4C(=O)N3)CC5=CC=CC=N5)CC

InChI

InChI=1S/C26H31N7O4S/c1-3-15-37-22-9-8-19(38(35,36)32-13-11-27-12-14-32)16-20(22)25-29-23-21(4-2)33(31-24(23)26(34)30-25)17-18-7-5-6-10-28-18/h5-10,16,27H,3-4,11-15,17H2,1-2H3,(H,29,30,34)

InChIKey

JWJCBYZSCDRFEZ-UHFFFAOYSA-N

Compound name

3-ethyl-5-(5-piperazin-1-ylsulfonyl-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

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]+	538.22308	229.8
[M+Na]+	560.20502	237.5
[M-H]-	536.20852	232.5
[M+NH4]+	555.24962	227.1
[M+K]+	576.17896	227.5
[M+H-H2O]+	520.21306	217.9
[M+HCOO]-	582.21400	232.7
[M+CH3COO]-	596.22965	233.4
[M+Na-2H]-	558.19047	228.6
[M]+	537.21525	231.2
[M]-	537.21635	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.22308

229.8

[M+Na]+

560.20502

237.5

[M-H]-

536.20852

232.5

[M+NH4]+

555.24962

227.1

[M+K]+

576.17896

227.5

[M+H-H2O]+

520.21306

217.9

[M+HCOO]-

582.21400

232.7

[M+CH3COO]-

596.22965

233.4

[M+Na-2H]-

558.19047

228.6

[M]+

537.21525

231.2

[M]-

537.21635

231.2

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

Schembl6338367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe