CID 3760537

313470-76-7

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CCCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H22N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,20,23,24)
InChIKey
GNSODKURJAKPKP-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-phenylpropylsulfanyl)-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 185.2
[M+Na]+ 381.13558 197.4
[M-H]- 357.13908 187.6
[M+NH4]+ 376.18018 196.3
[M+K]+ 397.10952 189.2
[M+H-H2O]+ 341.14362 176.3
[M+HCOO]- 403.14456 199.2
[M+CH3COO]- 417.16021 195.3
[M+Na-2H]- 379.12103 185.2
[M]+ 358.14581 192.4
[M]- 358.14691 192.4
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.