CID 662562

843626-82-4

Structural Information

Molecular Formula
C21H27N5O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H27N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26(15-16-9-5-3-6-10-16)20(22-18)29-14-13-25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3
InChIKey
BDPSOPZZXIOVGF-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

413.18854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19582 201.5
[M+Na]+ 436.17776 211.9
[M-H]- 412.18126 206.1
[M+NH4]+ 431.22236 209.0
[M+K]+ 452.15170 203.7
[M+H-H2O]+ 396.18580 190.5
[M+HCOO]- 458.18674 211.7
[M+CH3COO]- 472.20239 209.7
[M+Na-2H]- 434.16321 198.9
[M]+ 413.18799 205.5
[M]- 413.18909 205.5
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.