CID 6448796

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

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCC)C
InChI
InChI=1S/C22H28N4O3/c1-5-14-25-20-19(21(27)26(15-6-2)22(25)28)24(4)18(23-20)13-10-16-8-11-17(12-9-16)29-7-3/h8-13H,5-7,14-15H2,1-4H3/b13-10+
InChIKey
LLYRMMNFQINSDE-JLHYYAGUSA-N
Compound name
8-[(E)-2-(4-ethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

396.21616 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 199.8
[M+Na]+ 419.20538 215.1
[M+NH4]+ 414.24998 204.1
[M+K]+ 435.17932 208.8
[M-H]- 395.20888 200.9
[M+Na-2H]- 417.19083 204.2
[M]+ 396.21561 202.2
[M]- 396.21671 202.2
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