Analyte Name

Eribulin Dimer Impurity

CAS Number

2408645-13-4

Molecular Formula

C80 H115 N O22

Molecular Weight

1442.763

Accurate Mass

1441.791

SMILES

CO[C@H]1[C@@H](C[C@H](O)CNC[C@@H](O)C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@@H]3[C@H]2OC)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C)O[C@H]%11C[C@H]%12O[C@@H](CC[C@@H]%13O[C@@H](CC[C@@]%14%15C[C@H]%16O[C@@H]%17[C@@H](O[C@H]%18CC[C@H](CC(=O)C[C@H]1%11)O[C@@H]%18[C@@H]%17O%14)[C@H]%16O%15)CC%13=C)C[C@@H](C)C%12=C

InChI

InChI=1S/C80H115NO22/c1-37-21-47-9-13-55-39(3)23-51(88-55)17-19-79-33-65-71(100-79)73-75(98-65)77(102-79)69-57(96-73)15-11-49(92-69)25-43(82)27-53-61(31-59(90-47)41(37)5)94-63(67(53)86-7)29-45(84)35-81-36-46(85)30-64-68(87-8)54-28-44(83)26-50-12-16-58-70(93-50)78-76-74(97-58)72-66(99-76)34-80(101-72,103-78)20-18-52-24-40(4)56(89-52)14-10-48-22-38(2)42(6)60(91-48)32-62(54)95-64/h37-38,45-78,81,84-85H,3-6,9-36H2,1-2,7-8H3/t37-,38-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79+,80+/m1/s1

IUPAC

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]propyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat