Nazwa analitu

Ergotamine-13C,d3 Tartrate

Wzór cząsteczkowy

C36 ¹³C H38 D3 N5 O11

Masa cząsteczkowa

735.76

Dokładna masa

735.3

SMILES

OC(C(O)C(O)=O)C(O)=O.[H][C@]1(C2=C[C@@H](C(N[C@](C3=O)(C)O[C@]4(O)N3[C@@H](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/C33H35N5O5.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;/m1./s1/i2+1D3;

IUPAC

(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-(113C)methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2,3-dihydroxybutanedioic acid

Typ SIL

Deuterium, Carbon

Kraj pochodzenia

CANADA

Rodzaj produktu

Stable Isotope Labelled

Postać produktu

Neat