PubChemLite - (2s,5r)-1-(4-tert-butyl-cyclohexylmethyl)-2,5-bis-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C30H53N3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)CN2[C@H](CN3C2=NC[C@H]3CC4CCCCC4)CC5CCCCC5

InChI

InChI=1S/C30H53N3/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/h23-28H,4-22H2,1-3H3/t25?,26?,27-,28+/m1/s1

InChIKey

FKVQPMOJBZMKCD-YMDQVJCDSA-N

Compound name

(3R,6S)-7-[(4-tert-butylcyclohexyl)methyl]-3,6-bis(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]+	456.43123	224.3
[M+Na]+	478.41317	220.2
[M-H]-	454.41667	229.3
[M+NH4]+	473.45777	232.1
[M+K]+	494.38711	213.5
[M+H-H2O]+	438.42121	211.8
[M+HCOO]-	500.42215	225.5
[M+CH3COO]-	514.43780	226.4
[M+Na-2H]-	476.39862	211.5
[M]+	455.42340	210.4
[M]-	455.42450	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.43123

224.3

[M+Na]+

478.41317

220.2

[M-H]-

454.41667

229.3

[M+NH4]+

473.45777

232.1

[M+K]+

494.38711

213.5

[M+H-H2O]+

438.42121

211.8

[M+HCOO]-

500.42215

225.5

[M+CH3COO]-

514.43780

226.4

[M+Na-2H]-

476.39862

211.5

[M]+

455.42340

210.4

[M]-

455.42450

210.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe