PubChemLite - Vardenafil n-oxide (C23H32N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC[N+](CC4)(CC)[O-])OCC)C

InChI

InChI=1S/C23H32N6O5S/c1-5-8-20-24-16(4)21-23(30)25-22(26-28(20)21)18-15-17(9-10-19(18)34-7-3)35(32,33)27-11-13-29(31,6-2)14-12-27/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

InChIKey

GXUGEZIHENHAGP-UHFFFAOYSA-N

Compound name

2-[2-ethoxy-5-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-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]+	505.22276	220.3
[M+Na]+	527.20470	228.0
[M-H]-	503.20820	221.7
[M+NH4]+	522.24930	222.7
[M+K]+	543.17864	215.6
[M+H-H2O]+	487.21274	214.3
[M+HCOO]-	549.21368	224.6
[M+CH3COO]-	563.22933	226.9
[M+Na-2H]-	525.19015	223.0
[M]+	504.21493	221.5
[M]-	504.21603	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22276

220.3

[M+Na]+

527.20470

228.0

[M-H]-

503.20820

221.7

[M+NH4]+

522.24930

222.7

[M+K]+

543.17864

215.6

[M+H-H2O]+

487.21274

214.3

[M+HCOO]-

549.21368

224.6

[M+CH3COO]-

563.22933

226.9

[M+Na-2H]-

525.19015

223.0

[M]+

504.21493

221.5

[M]-

504.21603

221.5

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

Vardenafil n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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