Analyte Name

2-Ethyl Crotonyl Coenzyme A

Molecular Formula

C27 H44 N7 O17 P3 S

Molecular Weight

863.661

Accurate Mass

863.173

SMILES

CC\C(=C/C)\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

InChI

InChI=1S/C27H44N7O17P3S/c1-5-15(6-2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h5,13-14,16,19-21,25,36-37H,6-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b15-5+/t16-,19?,20?,21+,25-/m1/s1

IUPAC

S-[2-[3-[[(2R)-4-[[[(2R,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] (E)-2-ethylbut-2-enethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat