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]+ 368.20812 193.4
[M+Na]+ 390.19006 204.4
[M-H]- 366.19356 198.4
[M+NH4]+ 385.23466 202.0
[M+K]+ 406.16400 196.9
[M+H-H2O]+ 350.19810 181.3
[M+HCOO]- 412.19904 208.1
[M+CH3COO]- 426.21469 202.6
[M+Na-2H]- 388.17551 192.7
[M]+ 367.20029 195.0
[M]- 367.20139 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.