CID 4409948

8-(isopentylthio)-1,3-dimethyl-7-(4-me-benzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H26N4O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCCC(C)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C20H26N4O2S/c1-13(2)10-11-27-19-21-17-16(18(25)23(5)20(26)22(17)4)24(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3
InChIKey
NAXBYLIPKREPOY-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17764 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18492 194.1
[M+Na]+ 409.16686 207.1
[M-H]- 385.17036 198.4
[M+NH4]+ 404.21146 205.2
[M+K]+ 425.14080 199.9
[M+H-H2O]+ 369.17490 185.3
[M+HCOO]- 431.17584 207.8
[M+CH3COO]- 445.19149 223.2
[M+Na-2H]- 407.15231 191.2
[M]+ 386.17709 204.1
[M]- 386.17819 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.