Dihydro Ergotamine-13C,d3 Mesylate

Analyte Name

Dihydro Ergotamine-13C,d3 Mesylate

CAS Number

1356841-81-0

Molecular Formula

C33¹³CH38D3N5O8S

Molecular Weight

683.79

Accurate Mass

683.29

SMILES

CS(=O)(O)=O.[H][C@]1(C2C[C@@H](C([NH][C@H](C3=O)(C)O[C@H]4([OH])N3[C@@H2](CC5=CC=CC=C5)C(N6[C@@]4([H])CCC6)=O)=O)CN1[13C]([2H])([2H])[2H])CC7=CNC8=C7C2=CC=C8

InChI

InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1/i2+1D3;

IUPAC

(6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-(methyl-13C-d3)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonic acid

Alternate CAS Number

6190-39-2

SIL Type

Deuterium, Carbon

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Ergotamine Tartrate

Purity

>95% (HPLC)