CID 6448811

151539-62-7

Structural Information

Molecular Formula
C21H24N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC4=C(C=C3)OCO4)C
InChI
InChI=1S/C21H24N4O4/c1-4-10-24-19-18(20(26)25(11-5-2)21(24)27)23(3)17(22-19)9-7-14-6-8-15-16(12-14)29-13-28-15/h6-9,12H,4-5,10-11,13H2,1-3H3/b9-7+
InChIKey
WFCADBVZUZQONR-VQHVLOKHSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

396.17975 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.187026 198.7
[M+Na]+ 419.168968 211.3
[M-H]- 395.172474 204.9
[M+NH4]+ 414.213573 208.2
[M+K]+ 435.142908 206.7
[M+H-H2O]+ 379.177010 189.7
[M+HCOO]- 441.177951 215.3
[M+CH3COO]- 455.193601 209.2
[M+Na-2H]- 417.154416 197.6
[M]+ 396.17920142 208.3
[M]- 396.18029858 208.3
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