CID 6448583

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

Structural Information

Molecular Formula
C20H24N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=CC=C3)C
InChI
InChI=1S/C20H24N4O2/c1-4-13-23-18-17(19(25)24(14-5-2)20(23)26)22(3)16(21-18)12-11-15-9-7-6-8-10-15/h6-12H,4-5,13-14H2,1-3H3/b12-11+
InChIKey
WDTJCQXFAJILPY-VAWYXSNFSA-N
Compound name
7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

352.1899 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.197176 187.8
[M+Na]+ 375.179118 200.2
[M-H]- 351.182624 191.3
[M+NH4]+ 370.223723 199.1
[M+K]+ 391.153058 192.5
[M+H-H2O]+ 335.187160 177.3
[M+HCOO]- 397.188101 207.3
[M+CH3COO]- 411.203751 216.4
[M+Na-2H]- 373.164566 189.0
[M]+ 352.18935142 194.7
[M]- 352.19044858 194.7
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