PubChemLite - Lodenafil (C23H32N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)

InChIKey

NEYKRKVLEWKOBI-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-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]+	505.22276	223.9
[M+Na]+	527.20470	232.2
[M-H]-	503.20820	225.1
[M+NH4]+	522.24930	224.7
[M+K]+	543.17864	224.3
[M+H-H2O]+	487.21274	213.8
[M+HCOO]-	549.21368	228.0
[M+CH3COO]-	563.22933	236.1
[M+Na-2H]-	525.19015	221.3
[M]+	504.21493	228.6
[M]-	504.21603	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22276

223.9

[M+Na]+

527.20470

232.2

[M-H]-

503.20820

225.1

[M+NH4]+

522.24930

224.7

[M+K]+

543.17864

224.3

[M+H-H2O]+

487.21274

213.8

[M+HCOO]-

549.21368

228.0

[M+CH3COO]-

563.22933

236.1

[M+Na-2H]-

525.19015

221.3

[M]+

504.21493

228.6

[M]-

504.21603

228.6

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

Lodenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe