In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA0805A002
Common Name	Ala 11:0
Systematic Name	N-(undecanoyl)-alanine
Synonyms	-
Exact Mass	257.1991 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C14H27NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	OIWRIHPGHUCDEB-LBPRGKRZSA-N
InChI	InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18/h12H,3-11H2,1-2 H3,(H,15,16)(H,17,18)/t12-/m0/s1
SMILES	CCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)