Analyte Name

Bongkrekic Acid, Triammonium Salt

Molecular Formula

C28H38O7 • 3NH3

Molecular Weight

537.7

Accurate Mass

537.29

SMILES

OC(/C(C)=C/C=C(C)\[C@H](OC)C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C\C(O)=O)=O.N.N.N

InChI

InChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+;;;/t21-,25+;;;/m0.../s1

IUPAC

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid triammonium salt

Alternate CAS Number

11076-19-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat