PubChemLite - (2r,5s)-1-(4-tert-butyl-cyclohexylmethyl)-2-cyclohexyl-5-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C29H51N3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)CN2[C@@H](CN3C2=NC[C@@H]3CC4CCCCC4)C5CCCCC5

InChI

InChI=1S/C29H51N3/c1-29(2,3)25-16-14-23(15-17-25)20-32-27(24-12-8-5-9-13-24)21-31-26(19-30-28(31)32)18-22-10-6-4-7-11-22/h22-27H,4-21H2,1-3H3/t23?,25?,26-,27-/m0/s1

InChIKey

UVOWTAYTHSSPHP-JCRMAMAHSA-N

Compound name

(3S,6R)-7-[(4-tert-butylcyclohexyl)methyl]-6-cyclohexyl-3-(cyclohexylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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