CID 6448756

1h-purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (e)-

Structural Information

Molecular Formula
C20H23ClN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C20H23ClN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKey
UGAILPQNQLJXBN-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

386.15094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.158216 194.3
[M+Na]+ 409.140158 208.1
[M-H]- 385.143664 197.8
[M+NH4]+ 404.184763 205.4
[M+K]+ 425.114098 199.2
[M+H-H2O]+ 369.148200 184.1
[M+HCOO]- 431.149141 209.0
[M+CH3COO]- 445.164791 221.1
[M+Na-2H]- 407.125606 194.2
[M]+ 386.15039142 203.5
[M]- 386.15148858 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe