RefMet Compound Details

MW structure	57657 (View MW Metabolite Database details)
RefMet name	Pivmecillinam
Systematic name	[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate
SMILES	CC(C)(C)C(=O)OCOC(=O)[C@H]1C(C)(C)S[C@@H]2[C@@H](C(=O)N12)N=CN1CCCCCC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	439.214092 (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	C21H33N3O5S	View other entries in RefMet with this formula
InChI	InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11 ,13H2,1-5H3/t14-,15+,17-/m1/s1
InChIKey	NPGNOVNWUSPMDP-HLLBOEOZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Beta lactams
Sub Class	Penicillins
Pubchem CID	115163
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)