Analyte Name

Cefiderocol Inner Salt Pyrrolidinium-D8

Molecular Formula

C30H26D8ClN7O10S2

Molecular Weight

760.25

SMILES

O=C(C1=CC=C(C(O)=C1Cl)O)NCC[N+]2(C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])CC(CS[C@@]3([C@@H]4NC(/C(C5=CSC(N)=N5)=N\OC(C(O)=O)(C)C)=O)[H])=C(N3C4=O)C([O-])=O

InChI

InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1/i3D2,4D2,8D2,9D2

IUPAC

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat