CID 6448811

(e)-7-methyl-8-(3,4-methylenedioxystyryl)-1,3-dipropylxanthine

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

11
Patents

396.17975 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18703 198.7
[M+Na]+ 419.16897 211.3
[M-H]- 395.17247 204.9
[M+NH4]+ 414.21357 208.2
[M+K]+ 435.14291 206.7
[M+H-H2O]+ 379.17701 189.7
[M+HCOO]- 441.17795 215.3
[M+CH3COO]- 455.19360 209.2
[M+Na-2H]- 417.15442 197.6
[M]+ 396.17920 208.3
[M]- 396.18030 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