Analyte Name

Dihydro Ergotamine Ring-opened Acid

CAS Number

91653-37-1

Molecular Formula

C33 H37 N5 O7

Molecular Weight

615.676

Accurate Mass

615.269

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](CCC(=O)O)NC(=O)[C@H](Cc7ccccc7)N6C5=O

InChI

InChI=1S/C33H37N5O7/c1-32(36-29(41)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)37(2)17-20)31(43)38-25(13-18-7-4-3-5-8-18)30(42)35-26(11-12-27(39)40)33(38,44)45-32/h3-10,16,20,22,24-26,34,44H,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,40)/t20-,22-,24-,2

IUPAC

3-[(2R,5S,8S,8aS)-2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat