CID 13383651

Brn 5663437

Structural Information

Molecular Formula
C23H27N5O2
SMILES
CCC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C5CCCCC5)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C23H27N5O2/c1-4-15-10-12-16(13-11-15)18-14-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)28(18)17-8-6-5-7-9-17/h10-14,17H,4-9H2,1-3H3
InChIKey
LPQAFDPPUSGTOU-UHFFFAOYSA-N
Compound name
6-cyclohexyl-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

405.21646 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22374 203.0
[M+Na]+ 428.20568 215.3
[M-H]- 404.20918 210.0
[M+NH4]+ 423.25028 213.1
[M+K]+ 444.17962 207.0
[M+H-H2O]+ 388.21372 191.6
[M+HCOO]- 450.21466 218.6
[M+CH3COO]- 464.23031 212.4
[M+Na-2H]- 426.19113 200.2
[M]+ 405.21591 207.0
[M]- 405.21701 207.0
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.