CID 6479661

[(2s,3r)-5-acetyl-2-(1-hydroxy-1-methyl-ethyl)-6-methoxy-2,3-dihydrobenzofuran-3-yl] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C19H24O6
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=CC(=C(C=C12)C(=O)C)OC)C(C)(C)O
InChI
InChI=1S/C19H24O6/c1-7-10(2)18(21)25-16-13-8-12(11(3)20)14(23-6)9-15(13)24-17(16)19(4,5)22/h7-9,16-17,22H,1-6H3/b10-7-/t16-,17+/m1/s1
InChIKey
VQAQKFCCZBQUKJ-XKJZPFPASA-N
Compound name
[(2S,3R)-5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-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

348.1573 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 180.5
[M+Na]+ 371.14652 187.0
[M-H]- 347.15002 184.4
[M+NH4]+ 366.19112 194.9
[M+K]+ 387.12046 186.4
[M+H-H2O]+ 331.15456 175.8
[M+HCOO]- 393.15550 195.6
[M+CH3COO]- 407.17115 213.4
[M+Na-2H]- 369.13197 179.4
[M]+ 348.15675 186.5
[M]- 348.15785 186.5
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.