CID 3110164

7-allyl-8-decylsulfanyl-3-methyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C19H30N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H30N4O2S/c1-4-6-7-8-9-10-11-12-14-26-19-20-16-15(23(19)13-5-2)17(24)21-18(25)22(16)3/h5H,2,4,6-14H2,1,3H3,(H,21,24,25)
InChIKey
UJHAGSWMSSGQSA-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.20895 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21623 192.5
[M+Na]+ 401.19817 203.0
[M-H]- 377.20167 190.8
[M+NH4]+ 396.24277 203.2
[M+K]+ 417.17211 194.8
[M+H-H2O]+ 361.20621 184.1
[M+HCOO]- 423.20715 204.8
[M+CH3COO]- 437.22280 217.9
[M+Na-2H]- 399.18362 189.8
[M]+ 378.20840 201.9
[M]- 378.20950 201.9
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.