Analyte Name

Somatostatin Impurity B

CAS Number

85734-83-4

Molecular Formula

C72 H97 N17 O17 S2

Molecular Weight

1536.774

Accurate Mass

1535.669

SMILES

C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)O)NC(=O)CNC(=O)[C@H](C)N

InChI

InChI=1S/C72H97N17O17S2/c1-40(75)61(94)78-36-59(93)79-56-38-107-108-39-57(72(105)106)88-69(102)55(37-90)87-71(104)60(41(2)91)89-68(101)52(32-44-22-10-5-11-23-44)82-62(95)48(26-14-16-28-73)80-66(99)53(33-45-35-77-47-25-13-12-24-46(45)47)85-65(98)51(31-43-20-8-4-9-21-43)83-64(97)50(30-42-18-6-3-7-19-42)84-67(100)54(34-58(76)92)86-63(96)49(81-70(56)103)27-15-17-29-74/h3-13,18-25,35,40-41,48-57,60,77,90-91H,14-17,26-34,36-39,73-75H2,1-2H3,(H2,76,92)(H,78,94)(H,79,93)(H,80,99)(H,81,103)(H,82,95)(H,83,97)(H,84,100)(H,85,98)(H,86,96)(H,87,104)(H,88,102)(H,89,101)(H,105,106)/t40-,41+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-/m0/s1

IUPAC

(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R)-16,31-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-34-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,22,25-tribenzyl-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

Storage Temperature

-20°C

Shipping Temperature

Ice pack (-20°C)

Country of Origin

FRANCE

Product Format

Neat

API Family

Somatostatin