Analyte Name

4-Hydroxyestrone-2-glutathione-15N3

Molecular Formula

C28 H37 15N3 O9 S

Molecular Weight

594.653

Accurate Mass

594.216

SMILES

C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)c(SC[C@H]([15NH]C(=O)CC[C@H]([15NH2])C(=O)O)C(=O)[15NH]CC(=O)O)cc34)[C@@H]1CCC2=O

InChI

InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18-,19-,28-/m0/s1/i29+1,30+1,31+1

IUPAC

(2S)-2-(15N)azanyl-5-[[(2R)-1-(carboxymethyl(15N)amino)-3-[[(8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]sulfanyl]-1-oxopropan-2-yl](15N)amino]-5-oxopentanoic acid

Unlabelled CAS Number

116840-27-8

SIL Type

Nitrogen

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat