CID 3110361

8-(dodecylsulfanyl)-3-methyl-7-octyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C26H46N4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CCCCCCCC)C(=O)NC(=O)N2C
InChI
InChI=1S/C26H46N4O2S/c1-4-6-8-10-12-13-14-15-17-19-21-33-26-27-23-22(24(31)28-25(32)29(23)3)30(26)20-18-16-11-9-7-5-2/h4-21H2,1-3H3,(H,28,31,32)
InChIKey
QTQQHGWRKUOZFQ-UHFFFAOYSA-N
Compound name
8-dodecylsulfanyl-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.33414 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.34142 221.9
[M+Na]+ 501.32336 228.7
[M-H]- 477.32686 218.8
[M+NH4]+ 496.36796 228.4
[M+K]+ 517.29730 219.7
[M+H-H2O]+ 461.33140 212.1
[M+HCOO]- 523.33234 231.7
[M+CH3COO]- 537.34799 238.7
[M+Na-2H]- 499.30881 216.0
[M]+ 478.33359 234.3
[M]- 478.33469 234.3
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.