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	LMFA0805A043
Common Name	Arg 11:0
Systematic Name	N-(undecanoyl)-arginine
Synonyms	-
Exact Mass	328.2474 (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	C16H32N4O3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	LYOARMXZNMZIDK-ZDUSSCGKSA-N
InChI	InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-9-10-14(21)20-13(15(22)23)11-12-19-16(17)18 /h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19)/t13-/m0/s1
SMILES	CCCCCCCCCCC(=N[C@@H](CCNC(=N)N)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)