CID 6448776

151539-17-2

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)C
InChI
InChI=1S/C22H28N4O3/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)23-18(24-20)11-9-16-8-10-17(29-5)15(4)14(16)3/h8-11H,6-7,12-13H2,1-5H3,(H,23,24)/b11-9+
InChIKey
MKSLKVFNMXFUBF-PKNBQFBNSA-N
Compound name
8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

396.21616 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 200.6
[M+Na]+ 419.205378 213.1
[M-H]- 395.208884 203.3
[M+NH4]+ 414.249983 209.9
[M+K]+ 435.179318 205.0
[M+H-H2O]+ 379.213420 190.6
[M+HCOO]- 441.214361 218.0
[M+CH3COO]- 455.230011 224.6
[M+Na-2H]- 417.190826 199.0
[M]+ 396.21561142 208.6
[M]- 396.21670858 208.6
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