Analyte Name

4-Hydroxy-Exatecan Mesylate-D5

Molecular Formula

C25H21D5FN3O8S

Molecular Weight

552.58

Accurate Mass

552.1738

SMILES

N[C@@H]1C2=C3C(C(N4C3)=CC([C@]5(C([2H])(C([2H])([2H])[2H])[2H])O)=C(C4=O)COC5=O)=NC6=CC(F)=C(C(CC1)=C62)CO.CS(=O)(O)=O

InChI

InChI=1S/C24H22FN3O5.CH4O3S/c1-2-24(32)14-5-18-21-11(7-28(18)22(30)13(14)9-33-23(24)31)19-16(26)4-3-10-12(8-29)15(25)6-17(27-21)20(10)19;1-5(2,3)4/h5-6,16,29,32H,2-4,7-9,26H2,1H3;1H3,(H,2,3,4)/t16-,24-;/m0./s1/i1D3,2D2;

IUPAC

(10S,23S)-23-amino-18-fluoro-10-hydroxy-19-(hydroxymethyl)-10-(1,1,2,2,2-pentadeuterioethyl)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione methanesulfonic acid

Unlabelled CAS Number

169869-90-3

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat