CID 657915

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

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CC(C)CCSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H24N4O2S/c1-13(2)10-12-26-19-20-16-15(17(24)21-18(25)22(16)3)23(19)11-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,24,25)
InChIKey
MFSGRKGYQVLOKD-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

372.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16928 189.3
[M+Na]+ 395.15122 200.6
[M-H]- 371.15472 191.6
[M+NH4]+ 390.19582 199.7
[M+K]+ 411.12516 192.9
[M+H-H2O]+ 355.15926 180.4
[M+HCOO]- 417.16020 201.9
[M+CH3COO]- 431.17585 215.5
[M+Na-2H]- 393.13667 188.0
[M]+ 372.16145 196.4
[M]- 372.16255 196.4
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.