Propoxyphenyl sildenafil (C23H32N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30)

InChIKey

KTHQLYOWYJTHOD-UHFFFAOYSA-N

Compound name

1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-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]+	489.227856	222.4
[M+Na]+	511.209798	231.6
[M-H]-	487.213304	224.8
[M+NH4]+	506.254403	224.6
[M+K]+	527.183738	223.6
[M+H-H2O]+	471.217840	211.9
[M+HCOO]-	533.218781	227.7
[M+CH3COO]-	547.234431	235.8
[M+Na-2H]-	509.195246	219.5
[M]+	488.22003142	227.4
[M]-	488.22112858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.227856

222.4

[M+Na]+

511.209798

231.6

[M-H]-

487.213304

224.8

[M+NH4]+

506.254403

224.6

[M+K]+

527.183738

223.6

[M+H-H2O]+

471.217840

211.9

[M+HCOO]-

533.218781

227.7

[M+CH3COO]-

547.234431

235.8

[M+Na-2H]-

509.195246

219.5

[M]+

488.22003142

227.4

[M]-

488.22112858

227.4

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

Propoxyphenyl sildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe