CID 3110152

3-methyl-7-(3-methylbutyl)-8-(octylsulfanyl)-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H32N4O2S
SMILES
CCCCCCCCSC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H32N4O2S/c1-5-6-7-8-9-10-13-26-19-20-16-15(23(19)12-11-14(2)3)17(24)21-18(25)22(16)4/h14H,5-13H2,1-4H3,(H,21,24,25)
InChIKey
QEIBIGFSMNIDAA-UHFFFAOYSA-N
Compound name
3-methyl-7-(3-methylbutyl)-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2246 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23188 193.5
[M+Na]+ 403.21382 203.3
[M-H]- 379.21732 191.9
[M+NH4]+ 398.25842 204.1
[M+K]+ 419.18776 196.3
[M+H-H2O]+ 363.22186 185.2
[M+HCOO]- 425.22280 204.6
[M+CH3COO]- 439.23845 219.5
[M+Na-2H]- 401.19927 189.8
[M]+ 380.22405 203.0
[M]- 380.22515 203.0
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.