Analyte Name

(D-His2)-Leuprolide Trifluoroacetic Acid Salt

CAS Number

112642-11-2

Molecular Formula

C59H84N16O12.x(C2HF3O2)

Molecular Weight

1209.398

Accurate Mass

1208.645

SMILES

OC[C@H](NC([C@@H](NC([C@H](NC([C@H]1NC(CC1)=O)=O)CC2=CN=CN2)=O)CC3=CNC4=C3C=CC=C4)=O)C(N[C@H](CC5=CC=C(O)C=C5)C(N[C@@H](CC(C)C)C(N[C@H](CC(C)C)C(N[C@H](CCCNC(N)=N)C(N6CCC[C@@H]6C(NCC)=O)=O)=O)=O)=O)=O.OC(C(F)(F)F)=O

InChI

InChI=1S/C59H84N16O12.C2HF3O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;3-2(4,5)1(6)7/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);(H,6,7)/t40-,41-,42-,43+,44-,45-,46+,47-,48-;/m0./s1

IUPAC

(S)-N-ethyl-1-(((S)-5-oxopyrrolidine-2-carbonyl)-D-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl)pyrrolidine-2-carboxamide, 2,2,2-trifluoroacetate salt

Alternate CAS Number

Free Base: 112642-11-2

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Leuprolide