CID 169502103

5-[2-ethoxy-5-(3-hydroxy-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-7-one

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
2
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 221.6
[M+Na]+ 513.18905 231.1
[M-H]- 489.19255 223.3
[M+NH4]+ 508.23365 223.2
[M+K]+ 529.16299 223.4
[M+H-H2O]+ 473.19709 212.0
[M+HCOO]- 535.19803 225.9
[M+CH3COO]- 549.21368 234.7
[M+Na-2H]- 511.17450 218.6
[M]+ 490.19928 226.4
[M]- 490.20038 226.4
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.