Analyte Name

[Des-Thr-ol8]-[D-Cys7]-Octreotide TFA

Molecular Formula

C45H57N9O9S2 • x(C2HF3O2)

Molecular Weight

1046.15

Accurate Mass

1045.36

SMILES

O=C(O)[C@@H](CSSC[C@H]1NC([C@@H](CC2=CC=CC=C2)N)=O)NC([C@@H](NC([C@H](NC([C@H](NC([C@@H](NC1=O)CC3=CC=CC=C3)=O)CC4=CNC5=C4C=CC=C5)=O)CCCCN)=O)C(C)O)=O.O=C(C(F)(F)F)O

InChI

InChI=1S/C45H57N9O9S2.C2HF3O2/c1-26(55)38-44(61)53-37(45(62)63)25-65-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46;3-2(4,5)1(6)7/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63);(H,6,7)/t26?,31-,33-,34+,35-,36-,37-,38+;/m1./s1

IUPAC

(4S,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic Acid TFA

Alternate CAS Number

(L-Cys7)-Isomer of free base: 160841-00-9

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Octreotide