CID 3110128

8-(ethylsulfanyl)-7-hexadecyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C24H42N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C24H42N4O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-20-21(25-24(28)31-5-2)27(3)23(30)26-22(20)29/h4-19H2,1-3H3,(H,26,29,30)
InChIKey
STRPUFQQTJVQIQ-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-7-hexadecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.30286 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.31014 213.8
[M+Na]+ 473.29208 221.6
[M-H]- 449.29558 211.1
[M+NH4]+ 468.33668 221.6
[M+K]+ 489.26602 213.0
[M+H-H2O]+ 433.30012 204.4
[M+HCOO]- 495.30106 224.3
[M+CH3COO]- 509.31671 233.0
[M+Na-2H]- 471.27753 208.8
[M]+ 450.30231 225.6
[M]- 450.30341 225.6
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.