CID 12042328

(+)-(3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-[(1e,3r)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl]-2h-cyclopenta[b]furan-2-one

Structural Information

Molecular Formula
C18H19F3O5
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
InChI
InChI=1S/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1
InChIKey
XYSPYIAAWRUEML-AVMWIMHJSA-N
Compound name
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

372.11847 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12575 183.1
[M+Na]+ 395.10769 189.2
[M-H]- 371.11119 184.6
[M+NH4]+ 390.15229 197.1
[M+K]+ 411.08163 185.5
[M+H-H2O]+ 355.11573 176.2
[M+HCOO]- 417.11667 194.7
[M+CH3COO]- 431.13232 209.6
[M+Na-2H]- 393.09314 180.2
[M]+ 372.11792 179.5
[M]- 372.11902 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe