PubChemLite - Vardenafil metabolite 1 (C21H30N6O3S)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C2N1NC(=NC2)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C

InChI

InChI=1S/C21H30N6O3S/c1-4-6-20-24-15(3)18-14-23-21(25-27(18)20)17-13-16(7-8-19(17)30-5-2)31(28,29)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12,14H2,1-3H3,(H,23,25)

InChIKey

LHZACQMUBIBSTD-UHFFFAOYSA-N

Compound name

2-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-5-methyl-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazine

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]+	447.21730	210.3
[M+Na]+	469.19924	216.7
[M-H]-	445.20274	210.2
[M+NH4]+	464.24384	213.2
[M+K]+	485.17318	208.7
[M+H-H2O]+	429.20728	200.2
[M+HCOO]-	491.20822	212.2
[M+CH3COO]-	505.22387	215.0
[M+Na-2H]-	467.18469	207.6
[M]+	446.20947	209.1
[M]-	446.21057	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.21730

210.3

[M+Na]+

469.19924

216.7

[M-H]-

445.20274

210.2

[M+NH4]+

464.24384

213.2

[M+K]+

485.17318

208.7

[M+H-H2O]+

429.20728

200.2

[M+HCOO]-

491.20822

212.2

[M+CH3COO]-

505.22387

215.0

[M+Na-2H]-

467.18469

207.6

[M]+

446.20947

209.1

[M]-

446.21057

209.1

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

Vardenafil metabolite 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe