PubChemLite - (2s,5s)-2,5-dibenzyl-1-(4-tert-butyl-cyclohexylmethyl)-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C30H41N3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)CN2[C@H](CN3C2=NC[C@@H]3CC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C30H41N3/c1-30(2,3)26-16-14-25(15-17-26)21-32-28(19-24-12-8-5-9-13-24)22-33-27(20-31-29(32)33)18-23-10-6-4-7-11-23/h4-13,25-28H,14-22H2,1-3H3/t25?,26?,27-,28-/m0/s1

InChIKey

WQXDHACRPRYTEI-PAIGMYNKSA-N

Compound name

(3S,6S)-3,6-dibenzyl-7-[(4-tert-butylcyclohexyl)methyl]-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]+	444.33733	217.1
[M+Na]+	466.31927	219.1
[M-H]-	442.32277	224.9
[M+NH4]+	461.36387	225.9
[M+K]+	482.29321	211.2
[M+H-H2O]+	426.32731	204.9
[M+HCOO]-	488.32825	226.9
[M+CH3COO]-	502.34390	222.6
[M+Na-2H]-	464.30472	210.5
[M]+	443.32950	211.8
[M]-	443.33060	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.33733

217.1

[M+Na]+

466.31927

219.1

[M-H]-

442.32277

224.9

[M+NH4]+

461.36387

225.9

[M+K]+

482.29321

211.2

[M+H-H2O]+

426.32731

204.9

[M+HCOO]-

488.32825

226.9

[M+CH3COO]-

502.34390

222.6

[M+Na-2H]-

464.30472

210.5

[M]+

443.32950

211.8

[M]-

443.33060

211.8

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

(2s,5s)-2,5-dibenzyl-1-(4-tert-butyl-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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