Sildenafil n-oxide (C22H30N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC[N+](CC4)(C)[O-])OCC)C

InChI

InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChIKey

JQGFLCMKCZPSEC-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylphenyl]-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]+	491.207106	216.4
[M+Na]+	513.189048	224.6
[M-H]-	489.192554	217.9
[M+NH4]+	508.233653	219.3
[M+K]+	529.162988	212.3
[M+H-H2O]+	473.197090	210.6
[M+HCOO]-	535.198031	221.0
[M+CH3COO]-	549.213681	224.1
[M+Na-2H]-	511.174496	219.5
[M]+	490.19928142	217.3
[M]-	490.20037858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.207106

216.4

[M+Na]+

513.189048

224.6

[M-H]-

489.192554

217.9

[M+NH4]+

508.233653

219.3

[M+K]+

529.162988

212.3

[M+H-H2O]+

473.197090

210.6

[M+HCOO]-

535.198031

221.0

[M+CH3COO]-

549.213681

224.1

[M+Na-2H]-

511.174496

219.5

[M]+

490.19928142

217.3

[M]-

490.20037858

217.3

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

Sildenafil n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe