CID 649461

Mls000035864

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 205.5
[M+Na]+ 450.19342 220.9
[M+NH4]+ 445.23802 211.2
[M+K]+ 466.16736 212.5
[M-H]- 426.19692 209.1
[M+Na-2H]- 448.17887 211.0
[M]+ 427.20365 209.2
[M]- 427.20475 209.2
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.