Analyte Name

(3R,5S)-5-[(6R)-8-Fluoro-2-[methyl(methylsulfonyl)amino]-4-(1-methylethyl)-5,6-dihydrobenzo[h]quinazolin-6-yl]-3,5-dihydroxypentanoic Acid Calcium Salt

CAS Number

854898-49-0

Molecular Formula

2 C22 H27 F N3 O6 S . Ca

Molecular Weight

1001.137

Accurate Mass

1000.284

SMILES

[Ca+2].CC(C)c1nc(nc2c1C[C@@H]([C@@H](O)C[C@@H](O)CC(=O)[O-])c3cc(F)ccc23)N(C)S(=O)(=O)C.CC(C)c4nc(nc5c4C[C@@H]([C@@H](O)C[C@@H](O)CC(=O)[O-])c6cc(F)ccc56)N(C)S(=O)(=O)C

InChI

InChI=1S/2C22H28FN3O6S.Ca/c2*1-11(2)20-17-10-16(18(28)8-13(27)9-19(29)30)15-7-12(23)5-6-14(15)21(17)25-22(24-20)26(3)33(4,31)32;/h2*5-7,11,13,16,18,27-28H,8-10H2,1-4H3,(H,29,30);/q;;+2/p-2/t2*13-,16-,18+;/m11./s1

IUPAC

calcium;(3R,5S)-5-[(6R)-8-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-3,5-dihydroxypentanoate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat