N2-({(1S,3S,4R,5R)-3-[(3-chloro-4-fluorobenzoyl)amino]-1,4,5-trihydroxycyclohexyl}carbonyl)-D-leucinamide

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Systematic / IUPAC Name: N-[(1S,2R,3R,5S)-5-[[(2R)-1-Amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide

ID: Reference8911

Other Names: Benzamide, N-[(1S,2R,3R,5S)-5-[[[(1R)-1-(aminocarbonyl)-3-methylbutyl]amino]carbonyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluoro-;
NAT2-252497

Formula: C20H27ClFN3O6

Spectral Data

N2-({(1S,3S,4R,5R)-3-[(3-chloro-4-fluorobenzoyl)amino]-1,4,5-trihydroxycyclohexyl}carbonyl)-D-leucinamide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 3030
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods NSI
Analyzers FT
Last Modification 9/18/2019 12:25:44 PM
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Identificators

InChI InChI=1S/C20H27ClFN3O6/c1-9(2)5-13(17(23)28)25-19(30)20(31)7-14(16(27)15(26)8-20)24-18(29)10-3-4-12(22)11(21)6-10/h3-4,6,9,13-16,26-27,31H,5,7-8H2,1-2H3,(H2,23,28)(H,24,29)(H,25,30)/t13-,14+,15-,16-,20+/m1/s1
InChI Key XMFQBIHYVGQNIG-YFSSQWDJSA-N
Canonical SMILES CC(C)CC(C(=O)N)NC(=O)C1(CC(C(C(C1)O)O)NC(=O)C2=CC(=C(C=C2)F)Cl)O
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Other Names Benzamide, N-[(1S,2R,3R,5S)-5-[[[(1R)-1-(aminocarbonyl)-3-methylbutyl]amino]carbonyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluoro-;
NAT2-252497

In Other Databases

PubChem 7050187
ChemSpider 5409460