PubChemLite - Sildenafil metabolite m8 (C19H26N6O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)NCCN)C2=NC3=C(C(=O)N2)N(N=C3CC(C)O)C

InChI

InChI=1S/C19H26N6O5S/c1-4-30-15-6-5-12(31(28,29)21-8-7-20)10-13(15)18-22-16-14(9-11(2)26)24-25(3)17(16)19(27)23-18/h5-6,10-11,21,26H,4,7-9,20H2,1-3H3,(H,22,23,27)

InChIKey

HRBHANGXLRNHSE-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)-4-ethoxy-3-[3-(2-hydroxypropyl)-1-methyl-7-oxo-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]+	451.17583	205.8
[M+Na]+	473.15777	214.4
[M-H]-	449.16127	206.9
[M+NH4]+	468.20237	211.0
[M+K]+	489.13171	208.2
[M+H-H2O]+	433.16581	197.4
[M+HCOO]-	495.16675	217.2
[M+CH3COO]-	509.18240	231.5
[M+Na-2H]-	471.14322	206.8
[M]+	450.16800	211.9
[M]-	450.16910	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17583

205.8

[M+Na]+

473.15777

214.4

[M-H]-

449.16127

206.9

[M+NH4]+

468.20237

211.0

[M+K]+

489.13171

208.2

[M+H-H2O]+

433.16581

197.4

[M+HCOO]-

495.16675

217.2

[M+CH3COO]-

509.18240

231.5

[M+Na-2H]-

471.14322

206.8

[M]+

450.16800

211.9

[M]-

450.16910

211.9

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

Sildenafil metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe