CID 5757296

7-(3-chloro-but-2-enyl)-8-heptylsulfanyl-3-methyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C17H25ClN4O2S
SMILES
CCCCCCCSC1=NC2=C(N1C/C=C(/C)\Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H25ClN4O2S/c1-4-5-6-7-8-11-25-17-19-14-13(22(17)10-9-12(2)18)15(23)20-16(24)21(14)3/h9H,4-8,10-11H2,1-3H3,(H,20,23,24)/b12-9-
InChIKey
ZRFRQUFYEAXWKT-XFXZXTDPSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-heptylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.13867 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14595 189.5
[M+Na]+ 407.12789 201.0
[M-H]- 383.13139 188.2
[M+NH4]+ 402.17249 200.7
[M+K]+ 423.10183 192.6
[M+H-H2O]+ 367.13593 182.1
[M+HCOO]- 429.13687 196.8
[M+CH3COO]- 443.15252 215.8
[M+Na-2H]- 405.11334 186.3
[M]+ 384.13812 199.2
[M]- 384.13922 199.2
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.