CID 3120048

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

Structural Information

Molecular Formula
C20H26N4O2S
SMILES
CCCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C20H26N4O2S/c1-3-4-5-9-13-24-16-17(23(2)19(26)22-18(16)25)21-20(24)27-14-12-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,22,25,26)
InChIKey
SBLPHZWGUFAHEW-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18492 193.5
[M+Na]+ 409.16686 204.7
[M-H]- 385.17036 195.5
[M+NH4]+ 404.21146 203.5
[M+K]+ 425.14080 196.2
[M+H-H2O]+ 369.17490 184.2
[M+HCOO]- 431.17584 206.9
[M+CH3COO]- 445.19149 217.5
[M+Na-2H]- 407.15231 192.6
[M]+ 386.17709 201.4
[M]- 386.17819 201.4
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.