PubChemLite - Sildenafil metabolite m7 (C21H28N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28N6O5S/c1-5-7-16-18-19(27(4)26-16)21(29)25-20(24-18)15-12-14(8-9-17(15)32-6-2)33(30,31)23-11-10-22-13(3)28/h8-9,12,23H,5-7,10-11H2,1-4H3,(H,22,28)(H,24,25,29)

InChIKey

ZYWPXPKXOKVJLI-UHFFFAOYSA-N

Compound name

N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]acetamide

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]+	477.19148	214.2
[M+Na]+	499.17342	222.7
[M-H]-	475.17692	216.7
[M+NH4]+	494.21802	219.2
[M+K]+	515.14736	216.4
[M+H-H2O]+	459.18146	205.1
[M+HCOO]-	521.18240	227.1
[M+CH3COO]-	535.19805	238.2
[M+Na-2H]-	497.15887	215.4
[M]+	476.18365	222.7
[M]-	476.18475	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.19148

214.2

[M+Na]+

499.17342

222.7

[M-H]-

475.17692

216.7

[M+NH4]+

494.21802

219.2

[M+K]+

515.14736

216.4

[M+H-H2O]+

459.18146

205.1

[M+HCOO]-

521.18240

227.1

[M+CH3COO]-

535.19805

238.2

[M+Na-2H]-

497.15887

215.4

[M]+

476.18365

222.7

[M]-

476.18475

222.7

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

Sildenafil metabolite m7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe