CID 135476603

Chembl1196275

Structural Information

Molecular Formula
C25H35N7O
SMILES
C1CCN(CC1)C2CCN(CC2)CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C25H35N7O/c33-24-22-23(28-25(29-24)27-20-9-3-1-4-10-20)32(19-26-22)16-8-7-13-30-17-11-21(12-18-30)31-14-5-2-6-15-31/h1,3-4,9-10,19,21H,2,5-8,11-18H2,(H2,27,28,29,33)
InChIKey
JNYGGMNIHMIHGW-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.2903 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.29758 210.0
[M+Na]+ 472.27952 212.6
[M-H]- 448.28302 212.5
[M+NH4]+ 467.32412 211.0
[M+K]+ 488.25346 203.0
[M+H-H2O]+ 432.28756 194.6
[M+HCOO]- 494.28850 217.8
[M+CH3COO]- 508.30415 213.5
[M+Na-2H]- 470.26497 209.1
[M]+ 449.28975 202.5
[M]- 449.29085 202.5
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.