Dihydroergotamine for peak identification CRS

Analyte Name

Dihydroergotamine mesilate

CAS Number

6190-39-2

Molecular Formula

C33 H37 N5 O5 . C H4 O3 S

Molecular Weight

679.78

Accurate Mass

679.2676

Flash Point

5.0

SMILES

CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CS(=O)(=O)O

InChI

/m1./s1, 1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+, 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), 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

IUPAC

(6aR,9R,10aR)-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-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate

Alternate CAS Number

Free base: 511-12-6; Tartrate salt: 5989-77-5

Storage Temperature

2-8C Fridge/Coldroom

Shipping Temperature

Room Temperature

Country of Origin

FRANCE

Tariff Code

29396900

Product Type

Other

Product Format

Mixture

API Family

Dihydroergotamine Mesilate