PubChemLite - Mirodenafil (C26H37N5O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC

InChI

InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)

InChIKey

MIJFNYMSCFYZNY-UHFFFAOYSA-N

Compound name

5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-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]+	532.25878	231.3
[M+Na]+	554.24072	238.1
[M-H]-	530.24422	233.0
[M+NH4]+	549.28532	232.2
[M+K]+	570.21466	230.1
[M+H-H2O]+	514.24876	221.0
[M+HCOO]-	576.24970	235.7
[M+CH3COO]-	590.26535	241.7
[M+Na-2H]-	552.22617	227.6
[M]+	531.25095	236.5
[M]-	531.25205	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.25878

231.3

[M+Na]+

554.24072

238.1

[M-H]-

530.24422

233.0

[M+NH4]+

549.28532

232.2

[M+K]+

570.21466

230.1

[M+H-H2O]+

514.24876

221.0

[M+HCOO]-

576.24970

235.7

[M+CH3COO]-

590.26535

241.7

[M+Na-2H]-

552.22617

227.6

[M]+

531.25095

236.5

[M]-

531.25205

236.5

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

Mirodenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe