CID 123739

Kf 17837s

Structural Information

Molecular Formula
C20H26N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKey
FSUNYKAEJIVAHY-UHFFFAOYSA-N
Compound name
8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

3
Patents

386.1954 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.20268 194.6
[M+Na]+ 409.18462 207.7
[M-H]- 385.18812 198.9
[M+NH4]+ 404.22922 204.8
[M+K]+ 425.15856 202.2
[M+H-H2O]+ 369.19266 184.4
[M+HCOO]- 431.19360 214.1
[M+CH3COO]- 445.20925 224.6
[M+Na-2H]- 407.17007 194.6
[M]+ 386.19485 205.8
[M]- 386.19595 205.8
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