Analyte Name

(4R,4aS,6S,6aR,11bS)-6-Carboxy-3-(cyclopropylmethyl)-1,2,3,4,4a,5,6,6a-octahydro-4a,6,8-trihydroxy-3-methyl-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridinium Bromide-d3

Molecular Formula

C21 D3 H23 N O6 . Br

Molecular Weight

471.357

Accurate Mass

470.113

SMILES

[Br-].[2H]C([2H])([2H])[N@+]1(CC2CC2)CC[C@]34[C@H]5Oc6c(O)ccc(C[C@@H]1[C@]3(O)C[C@@]5(O)C(=O)O)c46

InChI

InChI=1S/C21H25NO6.BrH/c1-22(9-11-2-3-11)7-6-19-15-12-4-5-13(23)16(15)28-17(19)20(26,18(24)25)10-21(19,27)14(22)8-12;/h4-5,11,14,17,26-27H,2-3,6-10H2,1H3,(H-,23,24,25);1H/t14-,17-,19+,20+,21-,22-;/m1./s1/i1D3;

IUPAC

(1S,2S,4S,5R,13R,14R)-14-(cyclopropylmethyl)-2,4,8-trihydroxy-14-(trideuteriomethyl)-6-oxa-14-azoniapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene-4-carboxylic acid;bromide

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat