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	LMFA0805A048
Common Name	Arg 15:0
Systematic Name	N-(pentadecanoyl)-arginine
Synonyms	-
Exact Mass	384.3100 (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	C20H40N4O3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	AURIFVMTABCHEJ-KRWDZBQOSA-N
InChI	InChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(25)24-17(19(26)27)15-16 -23-20(21)22/h17H,2-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)/t17-/m0/s1
SMILES	CCCCCCCCCCCCCCC(=N[C@@H](CCNC(=N)N)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)