RefMet Compound Details

MW structure	87115 (View MW Metabolite Database details)
RefMet name	Nidificene
Systematic name	(4S,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylene-spiro[5.5]undecane
SMILES	C=C1CC[C@@H](C(C)(C)[C@@]21CC[C@@](C)([C@H](C2)Br)Cl)Br   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	395.985500 (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	C15H23Br2Cl	View other entries in RefMet with this formula
InChI	InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12-,14-,15-/m0/s1
InChIKey	REKADLCYCOKRRC-JURCDPSOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Pubchem CID	14865953
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)