CID 135476564

Chembl1189129

Structural Information

Molecular Formula
C20H26N6O
SMILES
C1CCN(CC1)CCCCN2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4
InChI
InChI=1S/C20H26N6O/c27-19-17-18(23-20(24-19)22-16-9-3-1-4-10-16)26(15-21-17)14-8-7-13-25-11-5-2-6-12-25/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,22,23,24,27)
InChIKey
MKEDFVCNAXDUFH-UHFFFAOYSA-N
Compound name
2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.2168 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.22408 187.8
[M+Na]+ 389.20602 193.7
[M-H]- 365.20952 189.9
[M+NH4]+ 384.25062 194.4
[M+K]+ 405.17996 185.4
[M+H-H2O]+ 349.21406 174.8
[M+HCOO]- 411.21500 202.0
[M+CH3COO]- 425.23065 194.8
[M+Na-2H]- 387.19147 191.1
[M]+ 366.21625 184.7
[M]- 366.21735 184.7
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.