CID 3120037

7-hexyl-3-methyl-8-(pentylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H28N4O2S
SMILES
CCCCCCN1C2=C(N=C1SCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C17H28N4O2S/c1-4-6-8-9-11-21-13-14(20(3)16(23)19-15(13)22)18-17(21)24-12-10-7-5-2/h4-12H2,1-3H3,(H,19,22,23)
InChIKey
PHZRESCAIVRIBP-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

352.1933 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20058 188.7
[M+Na]+ 375.18252 200.8
[M+NH4]+ 370.22712 193.4
[M+K]+ 391.15646 193.2
[M-H]- 351.18602 187.4
[M+Na-2H]- 373.16797 189.8
[M]+ 352.19275 190.3
[M]- 352.19385 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.