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	LMFA0805A019
Common Name	Ala 19:1(9Z)
Systematic Name	N-(9Z-nonadecenoyl)-alanine
Synonyms	-
Exact Mass	367.3086 (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	C22H41NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	PDUVTIVVZCBWCH-DUQGCJEPSA-N
InChI	InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2) 22(25)26/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)(H,25,26)/b12-11-/t20-/m0/s1
SMILES	CCCCCCCCC/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)