PubChemLite - (2s,5s)-2,5-dibenzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole (C29H33N3O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2[C@H](CN3C2=NC[C@@H]3CC4=CC=CC=C4)CC5=CC=CC=C5)OC

InChI

InChI=1S/C29H33N3O2/c1-33-27-14-13-24(19-28(27)34-2)15-16-31-26(18-23-11-7-4-8-12-23)21-32-25(20-30-29(31)32)17-22-9-5-3-6-10-22/h3-14,19,25-26H,15-18,20-21H2,1-2H3/t25-,26-/m0/s1

InChIKey

UHEJIKGPNOORSV-UIOOFZCWSA-N

Compound name

(3S,6S)-3,6-dibenzyl-7-[2-(3,4-dimethoxyphenyl)ethyl]-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]+	456.26454	215.0
[M+Na]+	478.24648	220.4
[M-H]-	454.24998	224.3
[M+NH4]+	473.29108	223.4
[M+K]+	494.22042	213.0
[M+H-H2O]+	438.25452	202.4
[M+HCOO]-	500.25546	231.3
[M+CH3COO]-	514.27111	222.3
[M+Na-2H]-	476.23193	210.5
[M]+	455.25671	217.1
[M]-	455.25781	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.26454

215.0

[M+Na]+

478.24648

220.4

[M-H]-

454.24998

224.3

[M+NH4]+

473.29108

223.4

[M+K]+

494.22042

213.0

[M+H-H2O]+

438.25452

202.4

[M+HCOO]-

500.25546

231.3

[M+CH3COO]-

514.27111

222.3

[M+Na-2H]-

476.23193

210.5

[M]+

455.25671

217.1

[M]-

455.25781

217.1

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-[2-(3,4-dimethoxyphenyl)ethyl]-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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