Analyte Name

Elagolix-D9 Sodium Salt

Molecular Formula

C32 D9 H20 F5 N3 Na O5

Molecular Weight

662.627

Accurate Mass

662.249

SMILES

[2H]C([2H])([2H])Oc1cccc(C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[C@@H](NC([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[Na])c4ccccc4)C2=O)c1F

InChI

InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m1./s1/i2D3,8D2,15D2,16D2;

IUPAC

[2,2,3,3,4,4-hexadeuterio-4-[[(1S)-2-[5-[2-fluoro-3-(trideuteriomethoxy)phenyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoyl]oxysodium

Unlabelled CAS Number

832720-36-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat