CID 135455980

139755-82-1

Structural Information

Molecular Formula
C21H28N6O4S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C
InChI
InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)
InChIKey
UZTKBZXHEOVDRL-UHFFFAOYSA-N
Compound name
5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6092
References

196
Patents

460.18927 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19655 213.0
[M+Na]+ 483.17849 222.0
[M-H]- 459.18199 214.2
[M+NH4]+ 478.22309 215.6
[M+K]+ 499.15243 213.6
[M+H-H2O]+ 443.18653 203.1
[M+HCOO]- 505.18747 217.8
[M+CH3COO]- 519.20312 218.7
[M+Na-2H]- 481.16394 211.6
[M]+ 460.18872 215.4
[M]- 460.18982 215.4
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.