Analyte Name

Omadacycline-d9

CAS Number

2272886-41-4

Molecular Formula

C29H31D9N4O7

Molecular Weight

565.71

Accurate Mass

565.35

SMILES

O[C@]12[C@](C[C@@]3([H])C(C(C4=C(O)C(CNCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])=CC(N(C)C)=C4C3)=O)=C2O)([H])[C@@H](C(O)=C(C1=O)C(N)=O)N(C)C

InChI

InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1/i1D3,2D3,3D3

IUPAC

(4S,4aS,5aR,12aS)-9-(((2,2-bis(methyl-d3)propyl-3,3,3-d3)amino)methyl)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat