CID 6479663

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

Structural Information

Molecular Formula
C18H21FO5
SMILES
C/C=C(/C)\C(=O)O[C@]1([C@H](OC2=C1C=C(C=C2)C(=O)C)C(C)(C)O)F
InChI
InChI=1S/C18H21FO5/c1-6-10(2)15(21)24-18(19)13-9-12(11(3)20)7-8-14(13)23-16(18)17(4,5)22/h6-9,16,22H,1-5H3/b10-6-/t16-,18-/m1/s1
InChIKey
QYQBTZRFLRSLJP-ZQMLZLLSSA-N
Compound name
[(2R,3S)-5-acetyl-3-fluoro-2-(2-hydroxypropan-2-yl)-2H-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14458 175.6
[M+Na]+ 359.12652 183.0
[M-H]- 335.13002 178.2
[M+NH4]+ 354.17112 192.4
[M+K]+ 375.10046 181.6
[M+H-H2O]+ 319.13456 171.0
[M+HCOO]- 381.13550 189.8
[M+CH3COO]- 395.15115 209.0
[M+Na-2H]- 357.11197 176.3
[M]+ 336.13675 178.7
[M]- 336.13785 178.7
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.