CID 169502103

Sildenafil metabolite m5 (hydroxylation at different positions of the ring possible)

Structural Information

Molecular Formula
C22H30N6O5S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(C(C4)O)C)OCC)C
InChI
InChI=1S/C22H30N6O5S/c1-5-7-16-19-20(27(4)25-16)22(30)24-21(23-19)15-12-14(8-9-17(15)33-6-2)34(31,32)28-11-10-26(3)18(29)13-28/h8-9,12,18,29H,5-7,10-11,13H2,1-4H3,(H,23,24,30)
InChIKey
RLQYKWDOOMUAJD-UHFFFAOYSA-N
Compound name
5-[2-ethoxy-5-(3-hydroxy-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.19983 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20711 219.4
[M+Na]+ 513.18905 231.8
[M+NH4]+ 508.23365 221.3
[M+K]+ 529.16299 227.5
[M-H]- 489.19255 219.3
[M+Na-2H]- 511.17450 221.8
[M]+ 490.19928 221.3
[M]- 490.20038 221.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.