PubChemLite - Sildenafil metabolite m12 (C22H28N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28N6O5S/c1-4-6-17-19-20(26(3)25-17)22(30)24-21(23-19)16-13-15(7-8-18(16)33-5-2)34(31,32)28-11-9-27(14-29)10-12-28/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,24,30)

InChIKey

DQKSOLKXVLENGJ-UHFFFAOYSA-N

Compound name

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde

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]+	489.19148	220.2
[M+Na]+	511.17342	229.7
[M-H]-	487.17692	222.8
[M+NH4]+	506.21802	222.2
[M+K]+	527.14736	222.0
[M+H-H2O]+	471.18146	209.9
[M+HCOO]-	533.18240	226.2
[M+CH3COO]-	547.19805	234.7
[M+Na-2H]-	509.15887	218.1
[M]+	488.18365	225.5
[M]-	488.18475	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19148

220.2

[M+Na]+

511.17342

229.7

[M-H]-

487.17692

222.8

[M+NH4]+

506.21802

222.2

[M+K]+

527.14736

222.0

[M+H-H2O]+

471.18146

209.9

[M+HCOO]-

533.18240

226.2

[M+CH3COO]-

547.19805

234.7

[M+Na-2H]-

509.15887

218.1

[M]+

488.18365

225.5

[M]-

488.18475

225.5

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

Sildenafil metabolite m12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe