Analyte Name

Polymyxin B1 Formate Salt

Molecular Formula

C56H98N16O13 . xHCOOH

Molecular Weight

1235.5

Accurate Mass

1234.74

SMILES

[CH]OO.O=C([C@H](CCN)NC1=O)N[C@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)C(N[C@@H](CCN)C(N[C@@H](CCN)C(N[C@]([C@@H](C)O)([H])C(NCC[C@@H]1NC([C@H](CCN)NC([C@@]([C@@H](C)O)([H])NC([C@H](CCN)NC(CCCC[C@@H]([CH3])C)=O)=O)=O)=O)=O)=O)=O)=O)=O

InChI

InChI=1S/C56H98N16O13.CH3O2/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79;1-3-2/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80);2H,1H2/t32-,33+,34+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-;/m0./s1

IUPAC

(S)-N-((S)-4-amino-1-(((2S,3R)-1-(((S)-4-amino-1-oxo-1-(((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)amino)butan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)-6-methyloctanamide

Alternate CAS Number

1405-20-5 free

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Polymyxin B

Purity

>95% (HPLC)