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	LMFA0805A001
Common Name	Ala 10:0
Systematic Name	N-(decanoyl)-alanine
Synonyms	-
Exact Mass	243.1834 (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	C13H25NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	KMJDEJIZLJQIQI-NSHDSACASA-N
InChI	InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3, (H,14,15)(H,16,17)/t11-/m0/s1
SMILES	CCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)