CID 3011565

2,5-bis(2-adamantyl)-1h-imidazole-4-carboxylic acid

Structural Information

Molecular Formula
C24H32N2O2
SMILES
C1C2CC3CC1CC(C2)C3C4=C(N=C(N4)C5C6CC7CC(C6)CC5C7)C(=O)O
InChI
InChI=1S/C24H32N2O2/c27-24(28)22-21(19-15-3-11-1-12(5-15)6-16(19)4-11)25-23(26-22)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,25,26)(H,27,28)
InChIKey
AMCSJSSDLBPOCR-UHFFFAOYSA-N
Compound name
2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.24637 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.25365 169.4
[M+Na]+ 403.23559 160.8
[M-H]- 379.23909 157.4
[M+NH4]+ 398.28019 184.4
[M+K]+ 419.20953 155.2
[M+H-H2O]+ 363.24363 157.1
[M+HCOO]- 425.24457 154.5
[M+CH3COO]- 439.26022 168.4
[M+Na-2H]- 401.22104 171.2
[M]+ 380.24582 163.9
[M]- 380.24692 163.9
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.