Analyte Name

Cyanocobalamin-e-methylamide

CAS Number

15130-04-8

Molecular Formula

C64 H90 Co N14 O14 P

Molecular Weight

1369.392

Accurate Mass

1368.583

SMILES

CNC(=O)CCC1C2=N\C(=C/C3=N\C(=C(\C)/C4=NC(C)(C5[N-]\C(=C/2\C)\C(C)(CCC(=O)NCC(C)OP(=O)([O-])O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)N7C=[N]([Co+3]C#N)c8cc(C)c(C)cc78)C5CC(=O)N)C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(CC(=O)N)C3CCC(=O)N)\C1(C)C

InChI

InChI=1S/C63H92N13O14P.CN.Co/c1-30-21-40-41(22-31(30)2)76(29-71-40)58-53(85)54(42(28-77)88-58)90-91(86,87)89-32(3)27-70-50(84)19-20-60(8)38(23-46(66)80)57-63(11)62(10,26-48(68)82)37(14-17-45(65)79)52(75-63)34(5)56-61(9,25-47(67)81)35(13-16-44(64)78)39(72-56)24-43-59(6,7)36(15-18-49(83)69-12)51(73-43)33(4)55(60)74-57;1-2;/h21-22,24,29,32,35-38,42,53-54,57-58,77,85H,13-20,23,25-28H2,1-12H3,(H14,64,65,66,67,68,69,70,72,73,74,75,78,79,80,81,82,83,84,86,87);;/q;;+3/p-2/t32?,35?,36?,37?,38?,42-,53-,54-,57?,58+,60?,61?,62?,63?;;/m1../s1

IUPAC

cyano-[3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[oxido-[1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-7-[3-(methylamino)-3-oxopropyl]-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]-5,6-dimethylbenzimidazol-1-yl]cobalt(3+)

Storage Temperature

-86°C

Shipping Temperature

Dry ice

Country of Origin

CANADA

Product Format

Neat

API Family

Cyanocobalamin