AL 8810 Methyl ester

enlarge

Systematic / IUPAC Name: Methyl (5Z)-7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl}-5-heptenoate

ID: Reference4741

Other Names: 5-Heptenoic acid, 7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl}-, methyl ester, (5Z)- ;
Methyl (Z)-7-{(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl}hept-5-enoate

Formula: C25H33FO4

Class: Endogenous Metabolites

Spectral Data

AL 8810 Methyl ester mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 2219
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers IT; FT
Last Modification 5/9/2016 10:05:52 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3/b4-2-,13-12+/t20-,21-,22+,23+,24+/m1/s1
InChI Key SUQUNXDCROKALM-ZOXVUOEWSA-N
Canonical SMILES COC(=O)CCCC=CCC1C(CC(C1C=CC(C2CC3=CC=CC=C3C2)O)F)O
CAS 1176541119
Splash
Other Names 5-Heptenoic acid, 7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl}-, methyl ester, (5Z)- ;
Methyl (Z)-7-{(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl}hept-5-enoate

In Other Databases

PubChem 35027391
ChemSpider 48063595