CID 3099177

3-methyl-8-[(2-oxo-2-phenylethyl)sulfanyl]-7-pentyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H22N4O3S
SMILES
CCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H22N4O3S/c1-3-4-8-11-23-15-16(22(2)18(26)21-17(15)25)20-19(23)27-12-14(24)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,21,25,26)
InChIKey
CYDIQNAZDBPHPF-UHFFFAOYSA-N
Compound name
3-methyl-7-pentyl-8-phenacylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.14127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14855 191.6
[M+Na]+ 409.13049 202.8
[M-H]- 385.13399 194.0
[M+NH4]+ 404.17509 201.2
[M+K]+ 425.10443 195.2
[M+H-H2O]+ 369.13853 182.7
[M+HCOO]- 431.13947 204.6
[M+CH3COO]- 445.15512 216.9
[M+Na-2H]- 407.11594 190.5
[M]+ 386.14072 199.3
[M]- 386.14182 199.3
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.