CID 135452876

Methisosildenafil

Structural Information

Molecular Formula
C23H32N6O4S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C
InChI
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
InChIKey
NFSWSZIPXJAYLR-GASCZTMLSA-N
Compound name
5-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

168
Patents

488.22058 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22786 223.4
[M+Na]+ 511.20980 232.9
[M-H]- 487.21330 224.9
[M+NH4]+ 506.25440 225.2
[M+K]+ 527.18374 224.2
[M+H-H2O]+ 471.21784 213.7
[M+HCOO]- 533.21878 227.2
[M+CH3COO]- 547.23443 235.2
[M+Na-2H]- 509.19525 219.5
[M]+ 488.22003 227.2
[M]- 488.22113 227.2
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.