CID 135481016

Chembl1189372

Structural Information

Molecular Formula
C21H28N6O2
SMILES
COC1CCCN(C1)CCCCN2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4
InChI
InChI=1S/C21H28N6O2/c1-29-17-10-7-12-26(14-17)11-5-6-13-27-15-22-18-19(27)24-21(25-20(18)28)23-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H2,23,24,25,28)
InChIKey
HDYMZDLRTYUGIJ-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.2274 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23468 195.9
[M+Na]+ 419.21662 202.0
[M-H]- 395.22012 198.2
[M+NH4]+ 414.26122 201.4
[M+K]+ 435.19056 194.2
[M+H-H2O]+ 379.22466 182.9
[M+HCOO]- 441.22560 209.8
[M+CH3COO]- 455.24125 202.5
[M+Na-2H]- 417.20207 198.0
[M]+ 396.22685 194.9
[M]- 396.22795 194.9
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.