CID 1124815

332904-78-6

Structural Information

Molecular Formula
C20H25N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCCCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C20H25N5O2/c1-14-7-9-15(10-8-14)13-25-16-17(22(2)20(27)23(3)18(16)26)21-19(25)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3
InChIKey
REFMVBPDEUDWSB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.20084 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.208116 193.4
[M+Na]+ 390.190058 204.4
[M-H]- 366.193564 198.4
[M+NH4]+ 385.234663 202.0
[M+K]+ 406.163998 196.9
[M+H-H2O]+ 350.198100 181.3
[M+HCOO]- 412.199041 208.1
[M+CH3COO]- 426.214691 202.6
[M+Na-2H]- 388.175506 192.7
[M]+ 367.20029142 195.0
[M]- 367.20138858 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.