CID 6479660

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

Structural Information

Molecular Formula
C18H22O5
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C=C(C=C2)C(=O)C)C(C)(C)O
InChI
InChI=1S/C18H22O5/c1-6-10(2)17(20)23-15-13-9-12(11(3)19)7-8-14(13)22-16(15)18(4,5)21/h6-9,15-16,21H,1-5H3/b10-6-/t15-,16+/m1/s1
InChIKey
FQXIHYUDYIZZGU-UTHSDXRISA-N
Compound name
[(2S,3R)-5-acetyl-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

318.14673 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 174.1
[M+Na]+ 341.13595 180.5
[M-H]- 317.13945 177.9
[M+NH4]+ 336.18055 189.7
[M+K]+ 357.10989 179.3
[M+H-H2O]+ 301.14399 169.5
[M+HCOO]- 363.14493 189.4
[M+CH3COO]- 377.16058 206.9
[M+Na-2H]- 339.12140 173.8
[M]+ 318.14618 178.0
[M]- 318.14728 178.0
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.