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]+ 409.28496 177.8
[M+Na]+ 431.26690 169.2
[M-H]- 407.27040 166.2
[M+NH4]+ 426.31150 193.7
[M+K]+ 447.24084 163.1
[M+H-H2O]+ 391.27494 162.7
[M+HCOO]- 453.27588 163.3
[M+CH3COO]- 467.29153 176.4
[M+Na-2H]- 429.25235 179.6
[M]+ 408.27713 173.5
[M]- 408.27823 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.