Analyte Name

3-Sulfoglycolithocholic Acid Disodium Salt-d5

Molecular Formula

C26 D5 H36 N Na2 O7 S

Molecular Weight

562.682

Accurate Mass

562.271

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@@H]2C([2H])([2H])[C@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)NCC(=O)O[Na]

InChI

InChI=1S/C26H43NO7S.2Na/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3;;/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-;;/m1../s1/i10D2,14D2,18D;;

IUPAC

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

Unlabelled CAS Number

64936-82-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat