CID 656132

460735-14-2

Structural Information

Molecular Formula
C20H25N5O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCOCC3)CC4=CC=CC=C4
InChI
InChI=1S/C20H25N5O3S/c1-22-17-16(18(26)23(2)20(22)27)25(14-15-6-4-3-5-7-15)19(21-17)29-13-10-24-8-11-28-12-9-24/h3-7H,8-14H2,1-2H3
InChIKey
SQJIQUBOKHTGAE-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

415.16782 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17510 199.4
[M+Na]+ 438.15704 214.8
[M+NH4]+ 433.20164 204.8
[M+K]+ 454.13098 207.5
[M-H]- 414.16054 203.9
[M+Na-2H]- 436.14249 204.6
[M]+ 415.16727 203.3
[M]- 415.16837 203.3
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.