Methyl 2-{[(1S,4S,5S)-4-{[(4-acetamidobenzyl)amino]methyl}-5-isopropyl-2-methyl-2-cyclohexen-1-yl]methyl}-1H-benzimidazole-5-carboxylate
12851
Reference
Methyl 2-{[(1S,4S,5S)-4-{[(4-acetamidobenzyl)amino]methyl}-5-isopropyl-2-methyl-2-cyclohexen-1-yl]methyl}-1H-benzimidazole-5-carboxylate Structure
Systematic / IUPAC Name: Methyl 2-[[(1S,4S,5S)-4-[[(4-acetamidophenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
ID: Reference12851
Other Names: NAT28-553853
Formula: C30H38N4O3
Spectral Data
Methyl 2-{[(1S,4S,5S)-4-{[(4-acetamidobenzyl)amino]methyl}-5-isopropyl-2-methyl-2-cyclohexen-1-yl]methyl}-1H-benzimidazole-5-carboxylate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 1 |
| No. of Spectra | 1343 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/30/2023 10:44:44 AM |
Identificators
| InChI | InChI=1S/C30H38N4O3/c1-18(2)26-13-23(15-29-33-27-11-8-22(30(36)37-5)14-28(27)34-29)19(3)12-24(26)17-31-16-21-6-9-25(10-7-21)32-20(4)35/h6-12,14,18,23-24,26,31H,13,15-17H2,1-5H3,(H,32,35)(H,33,34)/t23-,24-,26-/m0/s1 |
| InChI Key | CLIRUQJKIRBBEX-GNKBHMEESA-N |
| Canonical SMILES | CC1=CC(C(CC1CC2=NC3=C(N2)C=C(C=C3)C(=O)OC)C(C)C)CNCC4=CC=C(C=C4)NC(=O)C |
| CAS | |
| Splash | |
| Other Names | NAT28-553853 |