Analyte Name

Atracurium trans-Quaternary Acid

CAS Number

1193104-95-8

Molecular Formula

C24H32NO6 • C6H5O3S

Molecular Weight

587.68

Accurate Mass

587.22

SMILES

COC(C(OC)=C1)=CC=C1C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@@+]2(C)CCC(O)=O.[O-]S(C4=CC=CC=C4)(=O)=O

InChI

InChI=1S/C24H31NO6.C6H6O3S/c1-25(11-9-24(26)27)10-8-17-14-22(30-4)23(31-5)15-18(17)19(25)12-16-6-7-20(28-2)21(13-16)29-3;7-10(8,9)6-4-2-1-3-5-6/h6-7,13-15,19H,8-12H2,1-5H3;1-5H,(H,7,8,9)/t19-,25+;/m1./s1

IUPAC

(1R,2S)-2-(2-carboxyethyl)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium benzenesulfonate

Alternate CAS Number

1193104-94-7

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat