PubChemLite - Sildenafil (C22H30N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChIKey

BNRNXUUZRGQAQC-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-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]+	475.21221	218.5
[M+Na]+	497.19415	228.3
[M-H]-	473.19765	221.1
[M+NH4]+	492.23875	221.4
[M+K]+	513.16809	220.4
[M+H-H2O]+	457.20219	208.3
[M+HCOO]-	519.20313	224.3
[M+CH3COO]-	533.21878	233.1
[M+Na-2H]-	495.17960	216.1
[M]+	474.20438	223.3
[M]-	474.20548	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.21221

218.5

[M+Na]+

497.19415

228.3

[M-H]-

473.19765

221.1

[M+NH4]+

492.23875

221.4

[M+K]+

513.16809

220.4

[M+H-H2O]+

457.20219

208.3

[M+HCOO]-

519.20313

224.3

[M+CH3COO]-

533.21878

233.1

[M+Na-2H]-

495.17960

216.1

[M]+

474.20438

223.3

[M]-

474.20548

223.3

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

Sildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe