Analyte Name

4-Desulfo-4-hydroxy Picosulfate Monosodium Salt-D13(mixture of D12/D13)

Molecular Formula

C18H(1-2)D13NNaO5S

Molecular Weight

392.44

Accurate Mass

392.13

SMILES

OC1=C([2H])C([2H])=C(C(C2=C([2H])C([2H])=C([2H])C([2H])=N2)([2H])C3=C([2H])C([2H])=C(OS(=O)(O[Na])=O)C([2H])=C3[2H])C([2H])=C1[2H].OC4=C([2H])C([H])=C(C(C5=C([2H])C([2H])=C([2H])C([2H])=N5)([2H])C6=C([2H])C([2H])=C(OS(=O)(O[Na])=O)C([2H])=C6[2H])C([2H])=C4[2H].OC7=C([2H])C([2H])=C(C(C8=C([H])C([2H])=C([2H])C([2H])=N8)([2H])C9=C([2H])C([2H])=C(OS(=O)(O[Na])=O)C([2H])=C9[2H])C([2H])=C7[2H]

InChI

InChI=1S/3C18H15NO5S.3Na/c3*20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23;;;/h3*1-12,18,20H,(H,21,22,23);;;/q;;;3*+1/p-3/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,18D;1D,2D,4D,5D,6D,7D,8D,9D,10D,11D,12D,18D;1D,2D,3D,4D,6D,7D,8D,9D,10D,11D,12D,18D;;;

IUPAC

sodium 4-((4-hydroxyphenyl-2,3,5,6-d4)(pyridin-2-yl-4,5,6-d3)methyl-d)phenyl-2,3,5,6-d4 sulfate 4-((4-hydroxyphenyl-2,3,5,6-d4)(pyridin-2-yl-d4)methyl-d)phenyl-2,3,5,6-d4 sulfate 4-((4-hydroxyphenyl-2,3,5-d3)(pyridin-2-yl-d4)methyl-d)phenyl-2,3,5,6-d4 sulfate

Unlabelled CAS Number

32500-19-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat