CID 3759838

Brn 5658959

Structural Information

Molecular Formula
C20H23N5O3
SMILES
CCCCN1C(=CN2C1=NC3=C2C(=O)N(C(=O)N3C)C)C4=CC=C(C=C4)OC
InChI
InChI=1S/C20H23N5O3/c1-5-6-11-24-15(13-7-9-14(28-4)10-8-13)12-25-16-17(21-19(24)25)22(2)20(27)23(3)18(16)26/h7-10,12H,5-6,11H2,1-4H3
InChIKey
AEARQJCHWZHBBF-UHFFFAOYSA-N
Compound name
6-butyl-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.18008 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.18736 194.5
[M+Na]+ 404.16930 209.7
[M-H]- 380.17280 199.6
[M+NH4]+ 399.21390 206.4
[M+K]+ 420.14324 202.9
[M+H-H2O]+ 364.17734 184.8
[M+HCOO]- 426.17828 214.3
[M+CH3COO]- 440.19393 205.9
[M+Na-2H]- 402.15475 194.6
[M]+ 381.17953 205.7
[M]- 381.18063 205.7
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

No patent data available for this compound.