CID 649461

1,3-dimethyl-7-(4-methylbenzyl)-8-{[2-(1-piperidinyl)ethyl]sulfanyl}-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C22H29N5O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCCN4CCCCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C22H29N5O2S/c1-16-7-9-17(10-8-16)15-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)30-14-13-26-11-5-4-6-12-26/h7-10H,4-6,11-15H2,1-3H3
InChIKey
WZFNMLSFEYKFES-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

427.2042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21148 206.6
[M+Na]+ 450.19342 217.3
[M-H]- 426.19692 211.4
[M+NH4]+ 445.23802 213.7
[M+K]+ 466.16736 208.9
[M+H-H2O]+ 410.20146 195.7
[M+HCOO]- 472.20240 216.3
[M+CH3COO]- 486.21805 214.5
[M+Na-2H]- 448.17887 202.8
[M]+ 427.20365 211.3
[M]- 427.20475 211.3
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.