CID 135421348

Chembl1188042

Structural Information

Molecular Formula
C22H30N6O2
SMILES
C1CCN(C(C1)CCO)CCCCN2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4
InChI
InChI=1S/C22H30N6O2/c29-15-11-18-10-4-5-12-27(18)13-6-7-14-28-16-23-19-20(28)25-22(26-21(19)30)24-17-8-2-1-3-9-17/h1-3,8-9,16,18,29H,4-7,10-15H2,(H2,24,25,26,30)
InChIKey
ATXXEVMPCXMMTG-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.243 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25028 199.3
[M+Na]+ 433.23222 204.6
[M-H]- 409.23572 200.3
[M+NH4]+ 428.27682 203.7
[M+K]+ 449.20616 195.9
[M+H-H2O]+ 393.24026 186.6
[M+HCOO]- 455.24120 211.6
[M+CH3COO]- 469.25685 205.0
[M+Na-2H]- 431.21767 200.8
[M]+ 410.24245 197.0
[M]- 410.24355 197.0
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.