Analyte Name

10-Demethoxy Nicergoline-13C,d3

Molecular Formula

13C C22 D3 H21 Br N3 O2

Molecular Weight

458.371

Accurate Mass

457.127

SMILES

[2H][13C]([2H])([2H])n1cc2C[C@@H]3[C@H](C[C@@H](COC(=O)c4cncc(Br)c4)CN3C)c5cccc1c25

InChI

InChI=1S/C23H24BrN3O2/c1-26-11-14(13-29-23(28)15-7-17(24)10-25-9-15)6-19-18-4-3-5-20-22(18)16(8-21(19)26)12-27(20)2/h3-5,7,9-10,12,14,19,21H,6,8,11,13H2,1-2H3/t14-,19-,21-/m1/s1/i2+1D3

IUPAC

[(6aR,9R,10aR)-7-methyl-4-(trideuterio(113C)methyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate

Unlabelled CAS Number

57935-65-6

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat