Analyte Name

Lithocholic Sulfate-2,2,3,4,4-d5 Disodium Salt

Molecular Formula

C24 D5 H33 Na2 O6 S

Molecular Weight

505.63

Accurate Mass

505.25

SMILES

[2H]C1([2H])C[C@]2(C)C3CC[C@]4(C)[C@H](CC[C@H]4C3CC[C@@H]2C([2H])([2H])[C@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)O[Na]

InChI

InChI=1S/C24H40O6S.2Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;;/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29);;/q;2*+1/p-2/t15-,16-,17-,18?,19-,20+,21?,23+,24-;;/m1../s1/i10D2,14D2,17D;;

IUPAC

[(3R,5R,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-[(2R)-5-oxo-5-sodiooxypentan-2-yl]-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Unlabelled CAS Number

64936-81-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat