Analyte Name

[(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oyl]taurine-d4 Sodium Salt

Molecular Formula

C29 D4 H46 N Na O6 S

Molecular Weight

567.79

Accurate Mass

567.351

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]3CC[C@]12C)C([2H])([2H])S(=O)(=O)O[Na]

InChI

InChI=1S/C29H51NO6S.Na/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32;/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36);/q;+1/p-1/t18-,19-,20+,21-,22-,23+,24+,25-,26+,28+,29-;/m1./s1/i14D2,15D2;

IUPAC

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

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat