CID 6448789

1h-purine-2,6-dione, 3,7-dihydro-8-(2-(2-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=C3Cl)C
InChI
InChI=1S/C20H23ClN4O2/c1-4-12-24-18-17(19(26)25(13-5-2)20(24)27)23(3)16(22-18)11-10-14-8-6-7-9-15(14)21/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKey
YFPQBJXPOAKUJQ-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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

No literature data available for this compound.

Patent stripe

patents stripe