Analyte Name

N-[(3beta,7alpha)-7-Hydroxy-24-oxo-3-(sulfooxy)chol-5-en-24-yl]glycine-d5 Disodium Salt

Molecular Formula

C24 D5 H30 N Na2 O8 S

Molecular Weight

548.612

Accurate Mass

548.219

SMILES

[2H]C1([2H])C[C@@H]2C3CC[C@@H]4C(CC[C@H]4[C@@H]3[C@H](O)C=C2C([2H])([2H])[C@@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)NCC(=O)O[Na]

InChI

InChI=1S/C24H37NO8S.2Na/c1-13(2-9-22(27)25-12-23(28)29)16-5-7-20-18(16)6-8-19-17-4-3-15(33-34(30,31)32)10-14(17)11-21(26)24(19)20;;/h11,13,15-21,24,26H,2-10,12H2,1H3,(H,25,27)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t13-,15+,16?,17+,18-,19?,20-,21-,24-;;/m1../s1/i3D2,10D2,15D;;

IUPAC

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

Unlabelled CAS Number

1638974-20-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat