CID 3736414

1,3-dimethyl-7-(4-methylbenzyl)-8-(pentylthio)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H26N4O2S
SMILES
CCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C20H26N4O2S/c1-5-6-7-12-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)13-15-10-8-14(2)9-11-15/h8-11H,5-7,12-13H2,1-4H3
InChIKey
IUPSDQVCYBNDPV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17764 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18492 194.7
[M+Na]+ 409.16686 208.0
[M-H]- 385.17036 198.7
[M+NH4]+ 404.21146 205.8
[M+K]+ 425.14080 200.2
[M+H-H2O]+ 369.17490 185.5
[M+HCOO]- 431.17584 209.3
[M+CH3COO]- 445.19149 222.4
[M+Na-2H]- 407.15231 192.6
[M]+ 386.17709 205.1
[M]- 386.17819 205.1
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.