CID 477253

(2s,5r)-1-(4-tert-butyl-cyclohexylmethyl)-5-cyclohexyl-2-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole

Structural Information

Molecular Formula
C29H51N3
SMILES
CC(C)(C)C1CCC(CC1)CN2[C@H](CN3C2=NC[C@H]3C4CCCCC4)CC5CCCCC5
InChI
InChI=1S/C29H51N3/c1-29(2,3)25-16-14-23(15-17-25)20-31-26(18-22-10-6-4-7-11-22)21-32-27(19-30-28(31)32)24-12-8-5-9-13-24/h22-27H,4-21H2,1-3H3/t23?,25?,26-,27-/m0/s1
InChIKey
IRONINWIZFJLGM-JCRMAMAHSA-N
Compound name
(3R,6S)-7-[(4-tert-butylcyclohexyl)methyl]-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

441.4083 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.41558 220.3
[M+Na]+ 464.39752 216.6
[M-H]- 440.40102 225.5
[M+NH4]+ 459.44212 228.6
[M+K]+ 480.37146 210.1
[M+H-H2O]+ 424.40556 208.0
[M+HCOO]- 486.40650 221.8
[M+CH3COO]- 500.42215 222.8
[M+Na-2H]- 462.38297 208.0
[M]+ 441.40775 206.1
[M]- 441.40885 206.1
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.