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]+ 389.12308 187.2
[M+Na]+ 411.10502 193.6
[M-H]- 387.10852 190.9
[M+NH4]+ 406.14962 197.5
[M+K]+ 427.07896 191.6
[M+H-H2O]+ 371.11306 180.9
[M+HCOO]- 433.11400 201.2
[M+CH3COO]- 447.12965 213.7
[M+Na-2H]- 409.09047 185.2
[M]+ 388.11525 191.1
[M]- 388.11635 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.