Sildenafil metabolite m6 (C22H28N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(C=C4)C)OCC)C

InChI

InChI=1S/C22H28N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-10,12,14H,5-7,11,13H2,1-4H3,(H,23,24,29)

InChIKey

ZJBONSMOXILGLV-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-[(4-methyl-2,3-dihydropyrazin-1-yl)sulfonyl]phenyl]-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]+	473.196546	218.0
[M+Na]+	495.178488	228.7
[M-H]-	471.181994	221.0
[M+NH4]+	490.223093	221.0
[M+K]+	511.152428	220.5
[M+H-H2O]+	455.186530	207.7
[M+HCOO]-	517.187471	225.0
[M+CH3COO]-	531.203121	232.7
[M+Na-2H]-	493.163936	216.4
[M]+	472.18872142	224.0
[M]-	472.18981858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.196546

218.0

[M+Na]+

495.178488

228.7

[M-H]-

471.181994

221.0

[M+NH4]+

490.223093

221.0

[M+K]+

511.152428

220.5

[M+H-H2O]+

455.186530

207.7

[M+HCOO]-

517.187471

225.0

[M+CH3COO]-

531.203121

232.7

[M+Na-2H]-

493.163936

216.4

[M]+

472.18872142

224.0

[M]-

472.18981858

224.0

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

Sildenafil metabolite m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe