PubChemLite - Rac-ethyl (4r,5r)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1h-imidazole-4-carboxylate (C32H31N3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@]1([C@H](N(C(=N1)C2=CC=C(C=C2)OC)CC3=CC=CC=C3)C4=CC=C(C=C4)N)C5=CC=CC=C5

InChI

InChI=1S/C32H31N3O3/c1-3-38-31(36)32(26-12-8-5-9-13-26)29(24-14-18-27(33)19-15-24)35(22-23-10-6-4-7-11-23)30(34-32)25-16-20-28(37-2)21-17-25/h4-21,29H,3,22,33H2,1-2H3/t29-,32-/m1/s1

InChIKey

GRDPKBMARHAYSD-QLWXXVCSSA-N

Compound name

ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

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]+	506.24382	226.8
[M+Na]+	528.22576	231.8
[M-H]-	504.22926	239.1
[M+NH4]+	523.27036	232.3
[M+K]+	544.19970	224.8
[M+H-H2O]+	488.23380	212.6
[M+HCOO]-	550.23474	244.9
[M+CH3COO]-	564.25039	233.4
[M+Na-2H]-	526.21121	224.5
[M]+	505.23599	227.2
[M]-	505.23709	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.24382

226.8

[M+Na]+

528.22576

231.8

[M-H]-

504.22926

239.1

[M+NH4]+

523.27036

232.3

[M+K]+

544.19970

224.8

[M+H-H2O]+

488.23380

212.6

[M+HCOO]-

550.23474

244.9

[M+CH3COO]-

564.25039

233.4

[M+Na-2H]-

526.21121

224.5

[M]+

505.23599

227.2

[M]-

505.23709

227.2

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

Rac-ethyl (4r,5r)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1h-imidazole-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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