CID 6448881

155271-35-5

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3CC)CC
InChI
InChI=1S/C22H28N4O3/c1-5-8-15-29-17-12-9-16(10-13-17)11-14-18-23-20-19(24(18)4)21(27)26(7-3)22(28)25(20)6-2/h9-14H,5-8,15H2,1-4H3/b14-11+
InChIKey
NHHOZHXVAMPIDX-SDNWHVSQSA-N
Compound name
8-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

396.21616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 199.8
[M+Na]+ 419.205378 211.8
[M-H]- 395.208884 203.3
[M+NH4]+ 414.249983 209.4
[M+K]+ 435.179318 204.4
[M+H-H2O]+ 379.213420 189.1
[M+HCOO]- 441.214361 218.7
[M+CH3COO]- 455.230011 225.6
[M+Na-2H]- 417.190826 199.3
[M]+ 396.21561142 209.1
[M]- 396.21670858 209.1
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