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	LMFA0805A022
Common Name	Ala 20:2(11Z,14Z)
Systematic Name	N-(11Z,14Z-eicosadienoyl)-alanine
Synonyms	-
Exact Mass	379.3086 (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	C23H41NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	NVBUAZYETFWYPO-XBDLETADSA-N
InChI	InChI=1S/C23H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21 (2)23(26)27/h7-8,10-11,21H,3-6,9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7-,11-10-/t 21-/m0/s1
SMILES	CCCCC/C=C\C/C=C\CCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)