Analyte Name

3-Keto 3-Deshydroxy pre-Calcitriol PTAD Adduct

Molecular Formula

C35 H47 N3 O5

Molecular Weight

589.765

Accurate Mass

589.352

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC(N4N(C3CC[C@]12C)C(=O)N(C4=O)c5ccccc5)C6=C(C)C(=O)C[C@H](O)C6

InChI

InChI=1S/C35H47N3O5/c1-21(10-9-16-34(3,4)43)27-13-14-28-26-20-30(25-18-24(39)19-31(40)22(25)2)38-33(42)36(23-11-7-6-8-12-23)32(41)37(38)29(26)15-17-35(27,28)5/h6-8,11-12,20-21,24,27-30,39,43H,9-10,13-19H2,1-5H3/t21-,24-,27-,28+,29?,30?,35-/m1/s1

IUPAC

(10R,13R,14R)-13-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7-[(5R)-5-hydroxy-2-methyl-3-oxocyclohexen-1-yl]-14-methyl-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat