Analyte Name

N-[(3beta,7alpha,12alpha)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)chol-5-en-24-yl]glycine-13C2,15N Disodium Salt

Molecular Formula

13C2 C24 H39 15N Na2 O9 S

Molecular Weight

590.612

Accurate Mass

590.218

SMILES

C[C@H](CCC(=O)[15NH][13CH2][13C](=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(=O)(=O)O[Na]

InChI

InChI=1S/C26H41NO9S.2Na/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28;;/h11,14,16-21,24,28-29H,4-10,12-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35);;/q;2*+1/p-2/t14-,16+,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1/i13+1,23+1,27+1;;

IUPAC

[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-[(2-oxo-2-sodiooxy(1,2-13C2)ethyl)(15N)amino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Unlabelled CAS Number

1638974-22-7;

SIL Type

Nitrogen, Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat