CID 135518357

Chembl1196593

Structural Information

Molecular Formula
C25H35N7O
SMILES
C1CCN(CC1)CC2CCCN2CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C25H35N7O/c33-24-22-23(28-25(29-24)27-20-10-3-1-4-11-20)32(19-26-22)16-8-7-15-31-17-9-12-21(31)18-30-13-5-2-6-14-30/h1,3-4,10-11,19,21H,2,5-9,12-18H2,(H2,27,28,29,33)
InChIKey
HAJPJLMUWGYXIF-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-[2-(piperidin-1-ylmethyl)pyrrolidin-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 207.3
[M+Na]+ 472.27952 210.7
[M-H]- 448.28302 211.1
[M+NH4]+ 467.32412 210.6
[M+K]+ 488.25346 201.9
[M+H-H2O]+ 432.28756 193.0
[M+HCOO]- 494.28850 217.7
[M+CH3COO]- 508.30415 211.9
[M+Na-2H]- 470.26497 204.3
[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.