CID 21582569

80286-36-8

Structural Information

Molecular Formula
C20H20O6
SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O
InChI
InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1
InChIKey
GWCSSLSMGCFIFR-GWKPYITFSA-N
Compound name
(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

0
Patents

356.12598 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.133256 181.8
[M+Na]+ 379.115198 190.6
[M-H]- 355.118704 188.3
[M+NH4]+ 374.159803 195.4
[M+K]+ 395.089138 187.1
[M+H-H2O]+ 339.123240 175.1
[M+HCOO]- 401.124181 200.7
[M+CH3COO]- 415.139831 211.0
[M+Na-2H]- 377.100646 182.5
[M]+ 356.12543142 187.7
[M]- 356.12652858 187.7
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

patents stripe