CID 6479664

[(2s,3r)-5-acetyl-4-fluoro-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-3-yl] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C18H21FO5
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C(=C(C=C2)C(=O)C)F)C(C)(C)O
InChI
InChI=1S/C18H21FO5/c1-6-9(2)17(21)24-15-13-12(23-16(15)18(4,5)22)8-7-11(10(3)20)14(13)19/h6-8,15-16,22H,1-5H3/b9-6-/t15-,16+/m1/s1
InChIKey
NWVRMUJCQQHHDJ-GSNCDVCBSA-N
Compound name
[(2S,3R)-5-acetyl-4-fluoro-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.1373 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14458 176.4
[M+Na]+ 359.12652 183.6
[M-H]- 335.13002 179.1
[M+NH4]+ 354.17112 191.4
[M+K]+ 375.10046 182.1
[M+H-H2O]+ 319.13456 171.1
[M+HCOO]- 381.13550 190.6
[M+CH3COO]- 395.15115 210.9
[M+Na-2H]- 357.11197 174.9
[M]+ 336.13675 179.5
[M]- 336.13785 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

literature stripe

Patent stripe

No patent data available for this compound.