CID 6448797

151539-43-4

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=C(C=C3)OCCC
InChI
InChI=1S/C22H28N4O3/c1-4-13-25-20-19(21(27)26(14-5-2)22(25)28)23-18(24-20)12-9-16-7-10-17(11-8-16)29-15-6-3/h7-12H,4-6,13-15H2,1-3H3,(H,23,24)/b12-9+
InChIKey
NDCMNLITPRMCRS-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-propoxyphenyl)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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 199.8
[M+Na]+ 419.205378 210.4
[M-H]- 395.208884 201.6
[M+NH4]+ 414.249983 208.4
[M+K]+ 435.179318 202.3
[M+H-H2O]+ 379.213420 189.1
[M+HCOO]- 441.214361 217.2
[M+CH3COO]- 455.230011 222.0
[M+Na-2H]- 417.190826 199.6
[M]+ 396.21561142 206.8
[M]- 396.21670858 206.8
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