CID 3110353

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

Structural Information

Molecular Formula
C21H34N4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H34N4O2S/c1-4-6-7-8-9-10-11-12-13-14-16-28-21-22-18-17(25(21)15-5-2)19(26)23-20(27)24(18)3/h5H,2,4,6-16H2,1,3H3,(H,23,26,27)
InChIKey
CJNPPXCFYXJPMH-UHFFFAOYSA-N
Compound name
8-dodecylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.24023 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24751 200.8
[M+Na]+ 429.22945 210.3
[M-H]- 405.23295 198.7
[M+NH4]+ 424.27405 210.3
[M+K]+ 445.20339 201.7
[M+H-H2O]+ 389.23749 192.0
[M+HCOO]- 451.23843 212.4
[M+CH3COO]- 465.25408 223.7
[M+Na-2H]- 427.21490 197.1
[M]+ 406.23968 210.8
[M]- 406.24078 210.8
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.