CID 13383646

Brn 5656453

Structural Information

Molecular Formula
C21H25N5O2
SMILES
CCCCN1C(=CN2C1=NC3=C2C(=O)N(C(=O)N3C)C)C4=CC=C(C=C4)CC
InChI
InChI=1S/C21H25N5O2/c1-5-7-12-25-16(15-10-8-14(6-2)9-11-15)13-26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-11,13H,5-7,12H2,1-4H3
InChIKey
OKTQRNQIMWQEIE-UHFFFAOYSA-N
Compound name
6-butyl-7-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.20084 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20812 196.4
[M+Na]+ 402.19006 211.5
[M-H]- 378.19356 201.3
[M+NH4]+ 397.23466 208.6
[M+K]+ 418.16400 203.7
[M+H-H2O]+ 362.19810 186.6
[M+HCOO]- 424.19904 215.8
[M+CH3COO]- 438.21469 207.5
[M+Na-2H]- 400.17551 195.8
[M]+ 379.20029 206.6
[M]- 379.20139 206.6
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.