CID 122706572

(-)-dehydrodiconiferyl acid aldehyde hydrate

Structural Information

Molecular Formula
C20H20O8
SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2C(O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
InChI
InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/b6-3+/t17-,18+/m1/s1
InChIKey
CRNUHUFIZWEHLT-VCPQXCNPSA-N
Compound name
(E)-3-[(2R,3R)-3-(dihydroxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

388.1158 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.123076 187.2
[M+Na]+ 411.105018 193.6
[M-H]- 387.108524 190.9
[M+NH4]+ 406.149623 197.5
[M+K]+ 427.078958 191.6
[M+H-H2O]+ 371.113060 180.9
[M+HCOO]- 433.114001 201.2
[M+CH3COO]- 447.129651 213.7
[M+Na-2H]- 409.090466 185.2
[M]+ 388.11525142 191.1
[M]- 388.11634858 191.1
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.