Isobutyl sildenafil (C23H32N6O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C3=NC4=C(C(=O)N3)N(N=C4CC(C)C)C

InChI

InChI=1S/C23H32N6O4S/c1-6-33-19-8-7-16(34(31,32)29-11-9-27(4)10-12-29)14-17(19)22-24-20-18(13-15(2)3)26-28(5)21(20)23(30)25-22/h7-8,14-15H,6,9-13H2,1-5H3,(H,24,25,30)

InChIKey

MDDMCAQUTIFYAH-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylpropyl)-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	221.0
[M+Na]+	511.209798	229.9
[M-H]-	487.213304	223.6
[M+NH4]+	506.254403	223.2
[M+K]+	527.183738	222.5
[M+H-H2O]+	471.217840	211.0
[M+HCOO]-	533.218781	225.5
[M+CH3COO]-	547.234431	236.7
[M+Na-2H]-	509.195246	217.5
[M]+	488.22003142	225.7
[M]-	488.22112858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.227856

221.0

[M+Na]+

511.209798

229.9

[M-H]-

487.213304

223.6

[M+NH4]+

506.254403

223.2

[M+K]+

527.183738

222.5

[M+H-H2O]+

471.217840

211.0

[M+HCOO]-

533.218781

225.5

[M+CH3COO]-

547.234431

236.7

[M+Na-2H]-

509.195246

217.5

[M]+

488.22003142

225.7

[M]-

488.22112858

225.7

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

Isobutyl sildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe