CID 6709746

Chembl42639

Structural Information

Molecular Formula
C20H20O6
SMILES
COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C=C3)O)OC)CCCO
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/h5-6,8-11,21,23H,3-4,7H2,1-2H3
InChIKey
PHJUPBDWRVMJQA-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

356.12598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 182.6
[M+Na]+ 379.11520 196.8
[M+NH4]+ 374.15980 188.7
[M+K]+ 395.08914 192.4
[M-H]- 355.11870 186.4
[M+Na-2H]- 377.10065 187.1
[M]+ 356.12543 185.7
[M]- 356.12653 185.7
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