PubChemLite - Propoxyphenyl homohydroxysildenafil (C24H34N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)C

InChI

InChI=1S/C24H34N6O5S/c1-4-6-19-21-22(28(3)27-19)24(32)26-23(25-21)18-16-17(7-8-20(18)35-15-5-2)36(33,34)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,32)

InChIKey

DDQVAJSWFPJSGC-UHFFFAOYSA-N

Compound name

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-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]+	519.23842	227.6
[M+Na]+	541.22036	235.4
[M-H]-	517.22386	228.6
[M+NH4]+	536.26496	227.8
[M+K]+	557.19430	227.4
[M+H-H2O]+	501.22840	217.4
[M+HCOO]-	563.22934	231.4
[M+CH3COO]-	577.24499	238.8
[M+Na-2H]-	539.20581	224.6
[M]+	518.23059	232.6
[M]-	518.23169	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.23842

227.6

[M+Na]+

541.22036

235.4

[M-H]-

517.22386

228.6

[M+NH4]+

536.26496

227.8

[M+K]+

557.19430

227.4

[M+H-H2O]+

501.22840

217.4

[M+HCOO]-

563.22934

231.4

[M+CH3COO]-

577.24499

238.8

[M+Na-2H]-

539.20581

224.6

[M]+

518.23059

232.6

[M]-

518.23169

232.6

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

Propoxyphenyl homohydroxysildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe