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	LMFA0805A025
Common Name	Ala 21:0
Systematic Name	N-(heneicosanoyl)-alanine
Synonyms	-
Exact Mass	397.3556 (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	C24H47NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	OQEJIMGCPINHGA-QFIPXVFZSA-N
InChI	InChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25 -22(2)24(27)28/h22H,3-21H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)