Analyte Name

Tauro-(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic Acid-d4 Sodium Salt

Molecular Formula

C29 D4 H46 N Na O7 S

Molecular Weight

583.789

Accurate Mass

583.346

SMILES

[2H]C([2H])(NC(=O)[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([2H])([2H])S(=O)(=O)O[Na]

InChI

InChI=1S/C29H51NO7S.Na/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32;/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37);/q;+1/p-1/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,28+,29-;/m1./s1/i12D2,13D2;

IUPAC

[1,1,2,2-tetradeuterio-2-[[(2R,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethyl]sulfonyloxysodium

Unlabelled CAS Number

206111-65-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat