Analyte Name

Ganirelix Impurity D (Monoacetyl Ganirelix)

Molecular Formula

C82H115ClN18O14

Molecular Weight

1612.38

Accurate Mass

1610.85

SMILES

OC(C=C1)=CC=C1C[C@H](NC([C@H](CO)NC([C@@H](CC2=CN=CC=C2)NC([C@H](NC([C@H](NC(C)=O)CC3=CC4=C(C=CC=C4)C=C3)=O)CC5=CC=C(C=C5)Cl)=O)=O)=O)C(N[C@H](CCCC/N=C(NCC)/N(C(C)=O)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCCC/N=C(NCC)/NCC)C(N6[C@@H](CCC6)C(N[C@H](C)C(N)=O)=O)=O)=O)=O)=O

InChI

InChI=1S/C82H115ClN18O14/c1-10-86-81(87-11-2)89-39-18-17-26-63(80(115)101-41-21-27-70(101)79(114)91-51(7)71(84)106)94-73(108)64(42-50(5)6)95-72(107)62(25-16-19-40-90-82(88-12-3)100(13-4)53(9)104)93-75(110)66(45-55-31-36-61(105)37-32-55)98-78(113)69(49-102)99-77(112)68(47-57-22-20-38-85-48-57)97-76(111)67(44-54-29-34-60(83)35-30-54)96-74(109)65(92-52(8)103)46-56-28-33-58-23-14-15-24-59(58)43-56/h14-15,20,22-24,28-38,43,48,50-51,62-70,102,105H,10-13,16-19,21,25-27,39-42,44-47,49H2,1-9H3,(H2,84,106)(H,88,90)(H,91,114)(H,92,103)(H,93,110)(H,94,108)(H,95,107)(H,96,109)(H,97,111)(H,98,113)(H,99,112)(H2,86,87,89)/t51-,62-,63+,64+,65-,66+,67-,68-,69+,70+/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-(bis(ethylamino)methylene)-L-lysyl)-N-((R)-1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

Alternate CAS Number

124904-93-4 (Ganirelix)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat