Analyte Name

Abiraterone Acetate N-Oxide

CAS Number

2517964-85-9

Molecular Formula

C26 H33 N O3

Molecular Weight

407.55

Accurate Mass

407.246

SMILES

CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c5ccc[n+]([O-])c5)[C@@H]3CC=C2C1

InChI

InChI=1S/C26H33NO3/c1-17(28)30-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27(29)16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1

IUPAC

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA