CID 3011566

Methyl 2-[[2-(2-adamantyl)-1h-imidazole-4-carbonyl]amino]acetate

Structural Information

Molecular Formula
C17H23N3O3
SMILES
COC(=O)CNC(=O)C1=CN=C(N1)C2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C17H23N3O3/c1-23-14(21)8-19-17(22)13-7-18-16(20-13)15-11-3-9-2-10(5-11)6-12(15)4-9/h7,9-12,15H,2-6,8H2,1H3,(H,18,20)(H,19,22)
InChIKey
XEOBXYQCTKSDSF-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(2-adamantyl)-1H-imidazole-5-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.17395 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18123 169.8
[M+Na]+ 340.16317 170.0
[M-H]- 316.16667 164.0
[M+NH4]+ 335.20777 187.2
[M+K]+ 356.13711 166.9
[M+H-H2O]+ 300.17121 162.7
[M+HCOO]- 362.17215 173.8
[M+CH3COO]- 376.18780 175.7
[M+Na-2H]- 338.14862 175.0
[M]+ 317.17340 170.1
[M]- 317.17450 170.1
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.