Analyte Name

Ganirelix Impurity E (Diacetyl Ganirelix)

Molecular Formula

C84H117ClN18O15

Molecular Weight

1654.39

Accurate Mass

1652.86

SMILES

O=C(C)N[C@@H](C(N[C@H](CC1=CC=C(Cl)C=C1)C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@@H](CCCC/N=C(N(C(C)=O)CC)\NCC)C(N2CCC[C@H]2C(N[C@H](C)C(N)=O)=O)=O)=O)CC(C)C)=O)CCCC/N=C(NCC)/N(C(C)=O)CC)=O)CC3=CC=C(O)C=C3)=O)CO)=O)CC4=CN=CC=C4)=O)=O)CC5=CC6=C(C=C5)C=CC=C6

InChI

InChI=1S/C84H117ClN18O15/c1-11-88-83(101(13-3)54(9)106)90-40-19-17-26-64(74(110)96-66(43-51(5)6)75(111)95-65(27-18-20-41-91-84(89-12-2)102(14-4)55(10)107)82(118)103-42-22-28-72(103)81(117)92-52(7)73(86)109)94-77(113)68(46-57-32-37-63(108)38-33-57)99-80(116)71(50-104)100-79(115)70(48-59-23-21-39-87-49-59)98-78(114)69(45-56-30-35-62(85)36-31-56)97-76(112)67(93-53(8)105)47-58-29-34-60-24-15-16-25-61(60)44-58/h15-16,21,23-25,29-39,44,49,51-52,64-72,104,108H,11-14,17-20,22,26-28,40-43,45-48,50H2,1-10H3,(H2,86,109)(H,88,90)(H,89,91)(H,92,117)(H,93,105)(H,94,113)(H,95,111)(H,96,110)(H,97,112)(H,98,114)(H,99,116)(H,100,115)/t52-,64-,65+,66+,67-,68+,69-,70-,71+,72+/m1/s1

IUPAC

(S)-1-(N2-(E)-N2-((R)-2-((R)-2-((R)-2-acetamido-3-(naphthalen-2-yl)propanamido)-3-(4-chlorophenyl)propanamido)-3-(pyridin-3-yl)propanoyl)-L-seryl-L-tyrosyl-N6-((N-ethylacetamido)(ethylamino)methylene)-D-lysyl-L-leucyl-N6-((N-ethylacetamido)(ethylamino)methylene)-L-lysyl)-N-((R)-1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat