Analyte Name

Ethanesulfonic Acid Cholane Derivative Sodium

Molecular Formula

C26H44NO7S.Na

Molecular Weight

537.69

Accurate Mass

537.27

SMILES

O[C@H]1[C@]([C@]2([H])[C@]3([H])C(CC[C@@]4([H])C(C)CCC(NCC[S](=O)(O[Na])=O)=O)([H])[C@]4(C)[C@H](O)C2)([C@](C[C@H](O)C1)([H])CC3)C

InChI

InChI=1S/C26H45NO7S.Na/c1-15(4-9-24(31)27-10-11-35(32,33)34)19-7-8-20-18-6-5-16-12-17(28)13-22(29)25(16,2)21(18)14-23(30)26(19,20)3;/h15-23,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15?,16-,17+,18+,19+,20?,21+,22-,23-,25+,26-;/m1./s1

IUPAC

Sodium 2-(4-((1R,3S,5R,8S,9S,10S,12R,13R,17S)-1,3,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonate

Country of Origin

CANADA

Product Format

Neat