PubChemLite - Methisosildenafil (C23H32N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C

InChI

InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+

InChIKey

NFSWSZIPXJAYLR-GASCZTMLSA-N

Compound name

5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-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]+	489.22786	223.4
[M+Na]+	511.20980	232.9
[M-H]-	487.21330	224.9
[M+NH4]+	506.25440	225.2
[M+K]+	527.18374	224.2
[M+H-H2O]+	471.21784	213.7
[M+HCOO]-	533.21878	227.2
[M+CH3COO]-	547.23443	235.2
[M+Na-2H]-	509.19525	219.5
[M]+	488.22003	227.2
[M]-	488.22113	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22786

223.4

[M+Na]+

511.20980

232.9

[M-H]-

487.21330

224.9

[M+NH4]+

506.25440

225.2

[M+K]+

527.18374

224.2

[M+H-H2O]+

471.21784

213.7

[M+HCOO]-

533.21878

227.2

[M+CH3COO]-

547.23443

235.2

[M+Na-2H]-

509.19525

219.5

[M]+

488.22003

227.2

[M]-

488.22113

227.2

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

Methisosildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe