RefMet Compound Details

MW structure	70791 (View MW Metabolite Database details)
RefMet name	Clindamycin phosphate
Systematic name	[(2R,3R,4S,5R,6R)-6-[2-chloro-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] dihydrogen phosphate
SMILES	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)N(C)C1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	504.146206 (neutral)	Calculate m/z: (Choose adduct) [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.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H34ClN2O8PS	View other entries in RefMet with this formula
InChI	InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H ,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1
InChIKey	UFUVLHLTWXBHGZ-KUWMELJBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acid amides
Pubchem CID	10346039
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)