Analyte Name

25-Hydroxyvitamin D3 3-Hemisuccinate-13C4

Molecular Formula

13C4 C27 H48 O5

Molecular Weight

504.68

Accurate Mass

504.364

SMILES

CC(CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C/C=C\3/C[C@H](CCC3=C)O[13C](=O)[13CH2][13CH2][13C](=O)O)\CCC[C@]12C

InChI

InChI=1S/C31H48O5/c1-21-10-13-25(36-29(34)17-16-28(32)33)20-24(21)12-11-23-9-7-19-31(5)26(14-15-27(23)31)22(2)8-6-18-30(3,4)35/h11-12,22,25-27,35H,1,6-10,13-20H2,2-5H3,(H,32,33)/b23-11-,24-12-/t22?,25-,26+,27-,31+/m0/s1/i16+1,17+1,28+1,29+1

IUPAC

4-[(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-4-oxo(1,2,3,4-13C4)butanoic acid

Unlabelled CAS Number

69511-19-9

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat