CID 3011550

Ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1h-imidazole-4-carboxylate

Structural Information

Molecular Formula
C26H36N2O2
SMILES
CCOC(=O)C1=C(NC(=N1)C23CC4CC(C2)CC(C4)C3)C5C6CC7CC(C6)CC5C7
InChI
InChI=1S/C26H36N2O2/c1-2-30-24(29)23-22(21-19-7-14-3-15(9-19)10-20(21)8-14)27-25(28-23)26-11-16-4-17(12-26)6-18(5-16)13-26/h14-21H,2-13H2,1H3,(H,27,28)
InChIKey
YQZODDIDEPGCCX-UHFFFAOYSA-N
Compound name
ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.27768 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.284956 177.8
[M+Na]+ 431.266898 169.2
[M-H]- 407.270404 166.2
[M+NH4]+ 426.311503 193.7
[M+K]+ 447.240838 163.1
[M+H-H2O]+ 391.274940 162.7
[M+HCOO]- 453.275881 163.3
[M+CH3COO]- 467.291531 176.4
[M+Na-2H]- 429.252346 179.6
[M]+ 408.27713142 173.5
[M]- 408.27822858 173.5
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

No patent data available for this compound.