CID 6448860

155271-09-3

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C=C(C(=C3)C)OC)C)C
InChI
InChI=1S/C21H26N4O3/c1-7-24-19-18(20(26)25(8-2)21(24)27)23(5)17(22-19)10-9-15-11-14(4)16(28-6)12-13(15)3/h9-12H,7-8H2,1-6H3/b10-9+
InChIKey
KLIDVSSHQJVUSP-MDZDMXLPSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

382.2005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 195.6
[M+Na]+ 405.189718 209.9
[M-H]- 381.193224 200.2
[M+NH4]+ 400.234323 206.5
[M+K]+ 421.163658 202.8
[M+H-H2O]+ 365.197760 185.8
[M+HCOO]- 427.198701 214.8
[M+CH3COO]- 441.214351 225.3
[M+Na-2H]- 403.175166 194.2
[M]+ 382.19995142 205.5
[M]- 382.20104858 205.5
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