Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C20H33NO

Natural Isotopic Abundance Mass: 303.48212

Mono-Isotopic Molecular Masses:

  • C12N14: 303.2562146866
  • C13N14: 323.3233114426
  • C12N15: 304.2532495798
  • C13N15: 324.3203463358

InChI string: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

PubChem Compound (CID): 91695
CAS Registry number: 67306-03-0
Sigma-Aldrich: 36772_RIEDEL
NIAID: 187783
NIST: 2369814997
MMCD: cq_10916
MDL: MFCD00144306

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,