Analyte Name

Ergotamine Tartrate

CAS Number

379-79-3

Molecular Formula

2[C33H35N5O5].C4H6O6

Molecular Weight

1313.41

Accurate Mass

1312.54

SMILES

CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CN9C[C@@H](C=C%10[C@H]9Cc%11c[nH]c%12cccc%10c%11%12)C(=O)N[C@]%13(C)O[C@@]%14(O)[C@@H]%15CCCN%15C(=O)[C@H](Cc%16ccccc%16)N%14C%13=O.O[C@H]([C@@H](O)C(=O)O)C(=O)O

InChI

InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(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/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1

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-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat