PubChemLite - O-desethyl sildenafil (C20H26N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)O)C

InChI

InChI=1S/C20H26N6O4S/c1-4-5-15-17-18(25(3)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)27)31(29,30)26-10-8-24(2)9-11-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H,21,22,28)

InChIKey

LTNJUPYNXDNXBO-UHFFFAOYSA-N

Compound name

5-[2-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-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]+	447.18088	210.7
[M+Na]+	469.16282	220.9
[M-H]-	445.16632	212.4
[M+NH4]+	464.20742	214.0
[M+K]+	485.13676	212.7
[M+H-H2O]+	429.17086	201.3
[M+HCOO]-	491.17180	215.6
[M+CH3COO]-	505.18745	217.0
[M+Na-2H]-	467.14827	208.8
[M]+	446.17305	213.2
[M]-	446.17415	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.18088

210.7

[M+Na]+

469.16282

220.9

[M-H]-

445.16632

212.4

[M+NH4]+

464.20742

214.0

[M+K]+

485.13676

212.7

[M+H-H2O]+

429.17086

201.3

[M+HCOO]-

491.17180

215.6

[M+CH3COO]-

505.18745

217.0

[M+Na-2H]-

467.14827

208.8

[M]+

446.17305

213.2

[M]-

446.17415

213.2

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

O-desethyl sildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe