PubChemLite - (2s,5r)-1-(4-tert-butyl-cyclohexylmethyl)-2,5-dicyclohexyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C28H49N3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)CN2[C@H](CN3C2=NC[C@H]3C4CCCCC4)C5CCCCC5

InChI

InChI=1S/C28H49N3/c1-28(2,3)24-16-14-21(15-17-24)19-30-26(23-12-8-5-9-13-23)20-31-25(18-29-27(30)31)22-10-6-4-7-11-22/h21-26H,4-20H2,1-3H3/t21?,24?,25-,26+/m0/s1

InChIKey

XUHKVKXTOQPZGQ-JRXXQQOISA-N

Compound name

(3R,6S)-7-[(4-tert-butylcyclohexyl)methyl]-3,6-dicyclohexyl-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]+	428.39992	216.3
[M+Na]+	450.38186	213.1
[M-H]-	426.38536	221.7
[M+NH4]+	445.42646	225.2
[M+K]+	466.35580	206.8
[M+H-H2O]+	410.38990	204.1
[M+HCOO]-	472.39084	218.1
[M+CH3COO]-	486.40649	219.2
[M+Na-2H]-	448.36731	204.5
[M]+	427.39209	201.8
[M]-	427.39319	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.39992

216.3

[M+Na]+

450.38186

213.1

[M-H]-

426.38536

221.7

[M+NH4]+

445.42646

225.2

[M+K]+

466.35580

206.8

[M+H-H2O]+

410.38990

204.1

[M+HCOO]-

472.39084

218.1

[M+CH3COO]-

486.40649

219.2

[M+Na-2H]-

448.36731

204.5

[M]+

427.39209

201.8

[M]-

427.39319

201.8

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-dicyclohexyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe