Analyte Name

Bofumustine

CAS Number

55102-44-8

Molecular Formula

C18 H21 Cl N4 O9

Molecular Weight

472.834

Accurate Mass

472.1

SMILES

CC1(C)O[C@@H]2[C@@H](COC(=O)c3ccc(cc3)[N+](=O)[O-])OC(NC(=O)N(CCCl)N=O)[C@@H]2O1

InChI

InChI=1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)/t12-,13-,14-,15?/m1/s1

IUPAC

[(3aR,6R,6aR)-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat