Analyte Name

20, 21-Didehydro Rifabutin

CAS Number

1242076-45-4

Molecular Formula

C46H60N4O11

Molecular Weight

844.99

Accurate Mass

844.4259

SMILES

O=C1C2=C(O)C(C)=C3C(C([C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)/C(O)=C(C)/C=C/C=C4\C)O3)=O)=C2C5=NC6(CCN(CC(C)C)CC6)NC5=C1NC4=O

InChI

InChI=1S/C46H60N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22,25-27,30,38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14+,37-23-,47-36?/t25-,26-,27-,30+,38-,41-,45+/m1/s1

Country of Origin

CANADA

Product Format

Neat