Analyte Name

2-(5,5-Dimethyl-2-tridecyl-1,3-dioxan-2-yl)acetoyl-CoA

Molecular Formula

C42 H74 N7 O19 P3 S

Molecular Weight

1106.059

Accurate Mass

1105.397

SMILES

CCCCCCCCCCCCCC1(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)OCC(C)(C)CO1

InChI

InChI=1S/C42H74N7O19P3S/c1-6-7-8-9-10-11-12-13-14-15-16-18-42(62-24-40(2,3)25-63-42)22-31(51)72-21-20-44-30(50)17-19-45-38(54)35(53)41(4,5)26-65-71(60,61)68-70(58,59)64-23-29-34(67-69(55,56)57)33(52)39(66-29)49-28-48-32-36(43)46-27-47-37(32)49/h27-29,33-35,39,52-53H,6-26H2,1-5H3,(H,44,50)(H,45,54)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t29-,33-,34-,35+,39-/m1/s1

IUPAC

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(5,5-dimethyl-2-tridecyl-1,3-dioxan-2-yl)ethanethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat