Analyte Name

Methyllycaconitine Citrate

CAS Number

112825-05-5

Molecular Formula

C37 H50 N2 O10 . C6 H8 O7

Molecular Weight

874.924

Accurate Mass

874.374

SMILES

CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)C56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)C(O)([C@@H](OC)[C@H]25)C16)OC.OC(=O)CC(O)(CC(=O)O)C(=O)O

InChI

InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36?,37?;/m0./s1

IUPAC

[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat