CID 3125825

8-heptylsulfanyl-3-methyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C17H26N4O2S
SMILES
CCCCCCCSC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H26N4O2S/c1-5-6-7-8-9-10-24-17-18-14-13(21(17)11-12(2)3)15(22)19-16(23)20(14)4/h2,5-11H2,1,3-4H3,(H,19,22,23)
InChIKey
ADZDMRMSESQGRR-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18492 184.2
[M+Na]+ 373.16686 195.3
[M-H]- 349.17036 183.0
[M+NH4]+ 368.21146 196.0
[M+K]+ 389.14080 188.1
[M+H-H2O]+ 333.17490 176.4
[M+HCOO]- 395.17584 196.2
[M+CH3COO]- 409.19149 212.9
[M+Na-2H]- 371.15231 181.4
[M]+ 350.17709 192.4
[M]- 350.17819 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.