PubChemLite - (2s,5r)-1-(2-adamantan-1-yl-ethyl)-2,5-bis-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C31H51N3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H]2CN=C3N2C[C@@H](N3CCC45CC6CC(C4)CC(C6)C5)CC7CCCCC7

InChI

InChI=1S/C31H51N3/c1-3-7-23(8-4-1)16-28-21-32-30-33(29(22-34(28)30)17-24-9-5-2-6-10-24)12-11-31-18-25-13-26(19-31)15-27(14-25)20-31/h23-29H,1-22H2/t25?,26?,27?,28-,29+,31?/m1/s1

InChIKey

OQHWEHQARUTANB-FJCIXFIASA-N

Compound name

(3R,6S)-7-[2-(1-adamantyl)ethyl]-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]+	466.41558	201.0
[M+Na]+	488.39752	193.9
[M-H]-	464.40102	197.7
[M+NH4]+	483.44212	214.2
[M+K]+	504.37146	185.7
[M+H-H2O]+	448.40556	185.5
[M+HCOO]-	510.40650	192.4
[M+CH3COO]-	524.42215	200.7
[M+Na-2H]-	486.38297	193.5
[M]+	465.40775	189.4
[M]-	465.40885	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.41558

201.0

[M+Na]+

488.39752

193.9

[M-H]-

464.40102

197.7

[M+NH4]+

483.44212

214.2

[M+K]+

504.37146

185.7

[M+H-H2O]+

448.40556

185.5

[M+HCOO]-

510.40650

192.4

[M+CH3COO]-

524.42215

200.7

[M+Na-2H]-

486.38297

193.5

[M]+

465.40775

189.4

[M]-

465.40885

189.4

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

(2s,5r)-1-(2-adamantan-1-yl-ethyl)-2,5-bis-cyclohexylmethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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