CID 6448585

141807-96-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

45
References

204
Patents

412.21106 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21834 202.6
[M+Na]+ 435.20028 215.2
[M-H]- 411.20378 206.6
[M+NH4]+ 430.24488 211.7
[M+K]+ 451.17422 208.6
[M+H-H2O]+ 395.20832 192.1
[M+HCOO]- 457.20926 221.6
[M+CH3COO]- 471.22491 229.0
[M+Na-2H]- 433.18573 201.6
[M]+ 412.21051 213.7
[M]- 412.21161 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe