Analyte Name

Hexarelin Acetate

CAS Number

208251-52-9

Molecular Formula

C47 H58 N12 O6 . xCH3CO2H

Molecular Weight

887.0

Accurate Mass

946.4814

SMILES

N[C@@H](CC1=CN=CN1)C(N[C@@H](C(N[C@@H](C)C(N[C@H](C(N[C@@H](C(N[C@H](C(N)=O)CCCCN)=O)CC2=CC=CC=C2)=O)CC3=CNC4=CC=CC=C34)=O)=O)CC5=C(C)NC6=CC=CC=C56)=O.CC(=O)O

InChI

InChI=1S/C47H58N12O6.C2H4O2/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48;1-2(3)4/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65);1H3,(H,3,4)/t28-,35-,38-,39+,40-,41+;/m0./s1

IUPAC

acetic acid;(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R}-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide

Alternate CAS Number

Free base: 140703-51-1

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)