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 200.8
[M+Na]+ 438.15704 211.6
[M-H]- 414.16054 206.3
[M+NH4]+ 433.20164 206.8
[M+K]+ 454.13098 205.2
[M+H-H2O]+ 398.16508 190.1
[M+HCOO]- 460.16602 210.7
[M+CH3COO]- 474.18167 209.3
[M+Na-2H]- 436.14249 198.9
[M]+ 415.16727 206.3
[M]- 415.16837 206.3
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.