CID 135445195

Chembl1188797

Structural Information

Molecular Formula
C20H26N6O2
SMILES
C1CC(CN(C1)CCCCN2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4)O
InChI
InChI=1S/C20H26N6O2/c27-16-9-6-11-25(13-16)10-4-5-12-26-14-21-17-18(26)23-20(24-19(17)28)22-15-7-2-1-3-8-15/h1-3,7-8,14,16,27H,4-6,9-13H2,(H2,22,23,24,28)
InChIKey
WAUNNEVWOWLUDW-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(3-hydroxypiperidin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.21173 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 191.4
[M+Na]+ 405.20095 197.6
[M-H]- 381.20445 192.7
[M+NH4]+ 400.24555 196.9
[M+K]+ 421.17489 189.3
[M+H-H2O]+ 365.20899 179.0
[M+HCOO]- 427.20993 204.3
[M+CH3COO]- 441.22558 197.9
[M+Na-2H]- 403.18640 193.8
[M]+ 382.21118 188.4
[M]- 382.21228 188.4
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.