PubChemLite - Acetildenafil (C25H34N6O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C

InChI

InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)

InChIKey

RRBRQNALHKQCAI-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]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]+	467.27651	220.5
[M+Na]+	489.25845	227.9
[M-H]-	465.26195	222.2
[M+NH4]+	484.30305	222.6
[M+K]+	505.23239	219.7
[M+H-H2O]+	449.26649	207.4
[M+HCOO]-	511.26743	229.7
[M+CH3COO]-	525.28308	236.8
[M+Na-2H]-	487.24390	216.2
[M]+	466.26868	223.1
[M]-	466.26978	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.27651

220.5

[M+Na]+

489.25845

227.9

[M-H]-

465.26195

222.2

[M+NH4]+

484.30305

222.6

[M+K]+

505.23239

219.7

[M+H-H2O]+

449.26649

207.4

[M+HCOO]-

511.26743

229.7

[M+CH3COO]-

525.28308

236.8

[M+Na-2H]-

487.24390

216.2

[M]+

466.26868

223.1

[M]-

466.26978

223.1

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

Acetildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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