PubChemLite - Sildenafil metabolite (uk-331,849) (m2) (C19H26N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26N6O4S/c1-4-6-14-16-17(25(3)24-14)19(26)23-18(22-16)13-11-12(7-8-15(13)29-5-2)30(27,28)21-10-9-20/h7-8,11,21H,4-6,9-10,20H2,1-3H3,(H,22,23,26)

InChIKey

REQLDLBZEIDOHX-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide

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]+	435.18088	204.4
[M+Na]+	457.16282	214.4
[M-H]-	433.16632	206.7
[M+NH4]+	452.20742	211.2
[M+K]+	473.13676	207.3
[M+H-H2O]+	417.17086	195.5
[M+HCOO]-	479.17180	218.1
[M+CH3COO]-	493.18745	230.2
[M+Na-2H]-	455.14827	206.0
[M]+	434.17305	211.4
[M]-	434.17415	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18088

204.4

[M+Na]+

457.16282

214.4

[M-H]-

433.16632

206.7

[M+NH4]+

452.20742

211.2

[M+K]+

473.13676

207.3

[M+H-H2O]+

417.17086

195.5

[M+HCOO]-

479.17180

218.1

[M+CH3COO]-

493.18745

230.2

[M+Na-2H]-

455.14827

206.0

[M]+

434.17305

211.4

[M]-

434.17415

211.4

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

Sildenafil metabolite (uk-331,849) (m2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe