PubChemLite - N-desethyl acetildenafil (C23H30N6O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCNCC4)OCC)C

InChI

InChI=1S/C23H30N6O3/c1-4-6-17-20-21(28(3)27-17)23(31)26-22(25-20)16-13-15(7-8-19(16)32-5-2)18(30)14-29-11-9-24-10-12-29/h7-8,13,24H,4-6,9-12,14H2,1-3H3,(H,25,26,31)

InChIKey

WEOQBTNHLQVMQF-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(2-piperazin-1-ylacetyl)phenyl]-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]+	439.24523	211.1
[M+Na]+	461.22717	218.2
[M-H]-	437.23067	211.6
[M+NH4]+	456.27177	213.5
[M+K]+	477.20111	209.7
[M+H-H2O]+	421.23521	198.5
[M+HCOO]-	483.23615	219.7
[M+CH3COO]-	497.25180	216.3
[M+Na-2H]-	459.21262	208.3
[M]+	438.23740	211.0
[M]-	438.23850	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.24523

211.1

[M+Na]+

461.22717

218.2

[M-H]-

437.23067

211.6

[M+NH4]+

456.27177

213.5

[M+K]+

477.20111

209.7

[M+H-H2O]+

421.23521

198.5

[M+HCOO]-

483.23615

219.7

[M+CH3COO]-

497.25180

216.3

[M+Na-2H]-

459.21262

208.3

[M]+

438.23740

211.0

[M]-

438.23850

211.0

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

N-desethyl acetildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe