CID 5757299

331726-12-6

Structural Information

Molecular Formula
C20H31ClN4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1C/C=C(/C)\Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H31ClN4O2S/c1-4-5-6-7-8-9-10-11-14-28-20-22-17-16(25(20)13-12-15(2)21)18(26)23-19(27)24(17)3/h12H,4-11,13-14H2,1-3H3,(H,23,26,27)/b15-12-
InChIKey
LFHHFPOSQMHFET-QINSGFPZSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-decylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.18564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19292 202.1
[M+Na]+ 449.17486 212.2
[M-H]- 425.17836 200.3
[M+NH4]+ 444.21946 211.6
[M+K]+ 465.14880 203.2
[M+H-H2O]+ 409.18290 194.1
[M+HCOO]- 471.18384 208.4
[M+CH3COO]- 485.19949 224.4
[M+Na-2H]- 447.16031 197.6
[M]+ 426.18509 212.8
[M]- 426.18619 212.8
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.