CID 154699671

Ns00117417

Structural Information

Molecular Formula
C21H28N8O
SMILES
CCCC1=NN(C2=C1N=C(N=C2NC3=NC=C(C=C3)C)N4CCN(CC4)C(=O)C)C
InChI
InChI=1S/C21H28N8O/c1-5-6-16-18-19(27(4)26-16)20(23-17-8-7-14(2)13-22-17)25-21(24-18)29-11-9-28(10-12-29)15(3)30/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24,25)
InChIKey
IEINBJNPVKYPFR-UHFFFAOYSA-N
Compound name
1-[4-[1-methyl-7-[(5-methylpyridin-2-yl)amino]-3-propylpyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23862 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24590 206.6
[M+Na]+ 431.22784 215.1
[M-H]- 407.23134 208.7
[M+NH4]+ 426.27244 210.3
[M+K]+ 447.20178 206.9
[M+H-H2O]+ 391.23588 193.1
[M+HCOO]- 453.23682 218.0
[M+CH3COO]- 467.25247 212.9
[M+Na-2H]- 429.21329 206.0
[M]+ 408.23807 207.2
[M]- 408.23917 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.