CID 44584272

Dimericconiferylacetate

Structural Information

Molecular Formula
C24H26O8
SMILES
CC(=O)OC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1
InChIKey
TYXVTGSQLKCKCF-FDTLDTTQSA-N
Compound name
[(E)-3-[(2S,3R)-3-(acetyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

442.16278 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17006 203.8
[M+Na]+ 465.15200 210.3
[M-H]- 441.15550 211.0
[M+NH4]+ 460.19660 214.1
[M+K]+ 481.12594 209.1
[M+H-H2O]+ 425.16004 196.3
[M+HCOO]- 487.16098 221.3
[M+CH3COO]- 501.17663 229.5
[M+Na-2H]- 463.13745 201.1
[M]+ 442.16223 213.5
[M]- 442.16333 213.5
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

No patent data available for this compound.