CID 6448795

151539-41-2

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=C(C=C3)OCC
InChI
InChI=1S/C21H26N4O3/c1-4-13-24-19-18(20(26)25(14-5-2)21(24)27)22-17(23-19)12-9-15-7-10-16(11-8-15)28-6-3/h7-12H,4-6,13-14H2,1-3H3,(H,22,23)/b12-9+
InChIKey
GPWZJPXOLYCQRF-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

382.2005 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 195.4
[M+Na]+ 405.189718 206.5
[M-H]- 381.193224 197.4
[M+NH4]+ 400.234323 204.7
[M+K]+ 421.163658 198.6
[M+H-H2O]+ 365.197760 184.9
[M+HCOO]- 427.198701 213.2
[M+CH3COO]- 441.214351 219.1
[M+Na-2H]- 403.175166 195.8
[M]+ 382.19995142 202.2
[M]- 382.20104858 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