CID 6448799

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

Structural Information

Molecular Formula
C24H32N4O3
SMILES
CCCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3CCC)CCC
InChI
InChI=1S/C24H32N4O3/c1-5-8-17-31-19-12-9-18(10-13-19)11-14-20-25-22-21(26(20)4)23(29)28(16-7-3)24(30)27(22)15-6-2/h9-14H,5-8,15-17H2,1-4H3/b14-11+
InChIKey
OJNKZLMFCCEFTA-SDNWHVSQSA-N
Compound name
8-[(E)-2-(4-butoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

424.24744 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25472 208.6
[M+Na]+ 447.23666 219.6
[M-H]- 423.24016 211.7
[M+NH4]+ 442.28126 217.0
[M+K]+ 463.21060 211.9
[M+H-H2O]+ 407.24470 197.4
[M+HCOO]- 469.24564 226.8
[M+CH3COO]- 483.26129 231.3
[M+Na-2H]- 445.22211 207.0
[M]+ 424.24689 218.5
[M]- 424.24799 218.5
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