Iso sildenafil (C22H30N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=C2C(=NN1C)C(=O)NC(=N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC

InChI

InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChIKey

AEHJOHLAUWUPQW-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-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]+	475.212206	218.5
[M+Na]+	497.194148	228.3
[M-H]-	473.197654	221.1
[M+NH4]+	492.238753	221.4
[M+K]+	513.168088	220.4
[M+H-H2O]+	457.202190	208.3
[M+HCOO]-	519.203131	224.3
[M+CH3COO]-	533.218781	233.1
[M+Na-2H]-	495.179596	216.1
[M]+	474.20438142	223.3
[M]-	474.20547858	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.212206

218.5

[M+Na]+

497.194148

228.3

[M-H]-

473.197654

221.1

[M+NH4]+

492.238753

221.4

[M+K]+

513.168088

220.4

[M+H-H2O]+

457.202190

208.3

[M+HCOO]-

519.203131

224.3

[M+CH3COO]-

533.218781

233.1

[M+Na-2H]-

495.179596

216.1

[M]+

474.20438142

223.3

[M]-

474.20547858

223.3

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

Iso sildenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe