Analyte Name

Methyl N-2-(6-Ethylchenodeoxycholamido-d5)acetate

Molecular Formula

C29 D5 H44 N O5

Molecular Weight

496.734

Accurate Mass

496.392

SMILES

[2H]C([2H])([2H])C([2H])([2H])[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)OC)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14

InChI

InChI=1S/C29H49NO5/c1-6-19-23-15-18(31)11-13-29(23,4)22-12-14-28(3)20(8-9-21(28)26(22)27(19)34)17(2)7-10-24(32)30-16-25(33)35-5/h17-23,26-27,31,34H,6-16H2,1-5H3,(H,30,32)/t17-,18-,19-,20-,21+,22+,23+,26+,27-,28-,29-/m1/s1/i1D3,6D2

IUPAC

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

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat