Homosildenafil (C23H32N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)

InChIKey

MJEXYQIZUOHDGY-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-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]+	489.22786	222.4
[M+Na]+	511.20980	231.6
[M-H]-	487.21330	224.8
[M+NH4]+	506.25440	224.6
[M+K]+	527.18374	223.6
[M+H-H2O]+	471.21784	211.9
[M+HCOO]-	533.21878	227.7
[M+CH3COO]-	547.23443	235.8
[M+Na-2H]-	509.19525	219.5
[M]+	488.22003	227.4
[M]-	488.22113	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22786

222.4

[M+Na]+

511.20980

231.6

[M-H]-

487.21330

224.8

[M+NH4]+

506.25440

224.6

[M+K]+

527.18374

223.6

[M+H-H2O]+

471.21784

211.9

[M+HCOO]-

533.21878

227.7

[M+CH3COO]-

547.23443

235.8

[M+Na-2H]-

509.19525

219.5

[M]+

488.22003

227.4

[M]-

488.22113

227.4

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

Homosildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe