Analyte Name

Cisatracurium-d6-20-methyl Dibenzenesulfonate

Molecular Formula

C54 H68 D6 N2 O12 . 2[C6 H5 O3 S]

Molecular Weight

1263.54

Accurate Mass

1262.56

SMILES

O=C(OCCCCCCOC(CC[N@@+]([C@@H]1CC2=CC=C(OC)C(OC)=C2)(C([2H])([2H])[2H])CCC3=C1C=C(OC)C(OC)=C3)=O)CC[N@@+]([C@@H]4CC5=CC=C(OC)C(OC)=C5)(C([2H])([2H])[2H])CCC6=C4C=C(OC)C(OC)=C6.[O-]S(C7=CC=CC=C7)(=O)=O.[O-]S(C8=CC=CC=C8)(=O)=O

InChI

InChI=1S/C54H74N2O12.2C6H6O3S/c1-55(23-19-39-33-49(63-7)51(65-9)35-41(39)43(55)29-37-15-17-45(59-3)47(31-37)61-5)25-21-53(57)67-27-13-11-12-14-28-68-54(58)22-26-56(2)24-20-40-34-50(64-8)52(66-10)36-42(40)44(56)30-38-16-18-46(60-4)48(32-38)62-6;2*7-10(8,9)6-4-2-1-3-5-6/h15-18,31-36,43-44H,11-14,19-30H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t43-,44-,55?,56?;;/m1../s1/i1D3,2D3;;

IUPAC

(1R,1'R,2R,2'R)-2,2'-((hexane-1,6-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-(methyl-d3)-1,2,3,4-tetrahydroisoquinolin-2-ium) di benzene sulphonate

Unlabelled CAS Number

1193104-85-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat