CID 477250

(2s,5r)-1-(2-adamantan-1-yl-ethyl)-5-cyclohexyl-2-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole

Structural Information

Molecular Formula
C30H49N3
SMILES
C1CCC(CC1)C[C@H]2CN3[C@@H](CN=C3N2CCC45CC6CC(C4)CC(C6)C5)C7CCCCC7
InChI
InChI=1S/C30H49N3/c1-3-7-22(8-4-1)16-27-21-33-28(26-9-5-2-6-10-26)20-31-29(33)32(27)12-11-30-17-23-13-24(18-30)15-25(14-23)19-30/h22-28H,1-21H2/t23?,24?,25?,27-,28-,30?/m0/s1
InChIKey
UGTHITMIRRMHFE-MVNNXTRJSA-N
Compound name
(3R,6S)-7-[2-(1-adamantyl)ethyl]-3-cyclohexyl-6-(cyclohexylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.39264 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.39992 197.1
[M+Na]+ 474.38186 190.5
[M-H]- 450.38536 194.1
[M+NH4]+ 469.42646 210.9
[M+K]+ 490.35580 182.4
[M+H-H2O]+ 434.38990 181.7
[M+HCOO]- 496.39084 188.8
[M+CH3COO]- 510.40649 197.2
[M+Na-2H]- 472.36731 190.1
[M]+ 451.39209 185.3
[M]- 451.39319 185.3
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.