Analyte Name

Mecobalamin-13CD3

Molecular Formula

C62¹³CH88D3CoN13O14P

Molecular Weight

1348.42

Accurate Mass

1347.61

SMILES

>>O=C(N)CC1(C)C(CCC(N)=O)C2=N/C1=C(C)\C3=NC(C4C(CC(N)=O)C(CCC(NCC(OP([O-])(O[C@H]5[C@@H](O)[C@@H](N6C=[N+]([Co][13C]([2H])([2H])[2H])C7=C6C=C(C)C(C)=C7)O[C@@H]5CO)=O)C)=O)(C)/C([N-]4)=C(C)/C(C(CCC(N)=O)C/8(C)C)=NC8=C/2)(C)C(CC(N)=O)(C)C3CCC(N)=O

InChI

InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+1/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;;/m1../s1/i;1+1D3;

Unlabelled CAS Number

13422-55-4

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat