PubChemLite - Sildenafil metabolite m11 (C21H28N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28N6O5S/c1-4-6-16-18-19(25(3)24-16)21(28)23-20(22-18)15-13-14(7-8-17(15)32-5-2)33(30,31)27-11-9-26(29)10-12-27/h7-8,13,29H,4-6,9-12H2,1-3H3,(H,22,23,28)

InChIKey

AYLUSVSOHVNHCJ-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-hydroxypiperazin-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]+	477.19148	216.4
[M+Na]+	499.17342	225.7
[M-H]-	475.17692	217.9
[M+NH4]+	494.21802	218.4
[M+K]+	515.14736	218.1
[M+H-H2O]+	459.18146	206.7
[M+HCOO]-	521.18240	221.2
[M+CH3COO]-	535.19805	230.5
[M+Na-2H]-	497.15887	214.6
[M]+	476.18365	220.5
[M]-	476.18475	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.19148

216.4

[M+Na]+

499.17342

225.7

[M-H]-

475.17692

217.9

[M+NH4]+

494.21802

218.4

[M+K]+

515.14736

218.1

[M+H-H2O]+

459.18146

206.7

[M+HCOO]-

521.18240

221.2

[M+CH3COO]-

535.19805

230.5

[M+Na-2H]-

497.15887

214.6

[M]+

476.18365

220.5

[M]-

476.18475

220.5

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

Sildenafil metabolite m11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe