Analyte Name

Octotiamine

CAS Number

137-86-0

Molecular Formula

C23 H36 N4 O5 S3

Molecular Weight

544.751

Accurate Mass

544.185

SMILES

COC(=O)CCCCC(CCSS\C(=C(\C)/N(Cc1cnc(C)nc1N)C=O)\CCO)SC(=O)C

InChI

InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-

IUPAC

methyl 6-acetylsulfanyl-8-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat