CID 90657687

(-)-dca-cl(1-)

Structural Information

Molecular Formula
C20H18O7
SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
InChI
InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
InChIKey
WJCNWNKOLJMKJE-WARYXCEBSA-N
Compound name
(E)-3-[(2R,3R)-3-formyl-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

2
References

0
Patents

370.10526 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 184.6
[M+Na]+ 393.09448 196.1
[M+NH4]+ 388.13908 189.3
[M+K]+ 409.06842 193.5
[M-H]- 369.09798 186.7
[M+Na-2H]- 391.07993 186.5
[M]+ 370.10471 186.5
[M]- 370.10581 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.