CID 6448778

151539-20-7

Structural Information

Molecular Formula
C22H28N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)OC
InChI
InChI=1S/C22H28N4O4/c1-6-12-25-20-18(21(27)26(13-7-2)22(25)28)23-17(24-20)11-9-15-8-10-16(29-4)14(3)19(15)30-5/h8-11H,6-7,12-13H2,1-5H3,(H,23,24)/b11-9+
InChIKey
YFKCKLWMHCNBPO-PKNBQFBNSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

412.21106 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.218336 203.2
[M+Na]+ 435.200278 215.3
[M-H]- 411.203784 205.9
[M+NH4]+ 430.244883 211.7
[M+K]+ 451.174218 208.0
[M+H-H2O]+ 395.208320 193.0
[M+HCOO]- 457.209261 220.7
[M+CH3COO]- 471.224911 226.8
[M+Na-2H]- 433.185726 201.7
[M]+ 412.21051142 212.5
[M]- 412.21160858 212.5
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