RefMet Compound Details

MW structure	87057 (View MW Metabolite Database details)
RefMet name	ApC
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O2)O)O)c(=O)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	568.179515 (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	C21H29N8O9P	View other entries in RefMet with this formula
InChI	InChI=1S/C21H29N8O9P/c22-13-1-2-28(21(34)27-13)11-4-10(15(31)16(11)32)6-37-39(35,36)38-18-9(5-30)3-12(17(18)33)29-8-26-14-19(23)24 -7-25-20(14)29/h1-2,7-12,15-18,30-33H,3-6H2,(H,35,36)(H2,22,27,34)(H2,23,24,25)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	DWFHIYSLVLLZKO-JXICNGGMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459091
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)