RefMet Compound Details

RefMet ID	RM0108957
MW structure	87213 (View MW Metabolite Database details)
RefMet name	bis(2-Ethylhexyl)phthalic acid
Systematic name	3,4-bis(2-ethylhexyl)phthalic acid
SMILES	CCCCC(CC)Cc1ccc(c(c1CC(CC)CCCC)C(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	390.277010 (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	C24H38O4	View other entries in RefMet with this formula
InChI	InChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)22(24(27)28)21(19)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3, (H,25,26)(H,27,28)
InChIKey	XZYRJVLKSRQAGD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phthalic acids
Pubchem CID	19752116
ChEBI ID	165212
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)