CID 38356815

Ent-glycosmisate

Structural Information

Molecular Formula
C20H20O7
SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
InChI
InChI=1S/C20H20O7/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/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
InChIKey
FHYQIQMSODIFCP-WARYXCEBSA-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-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

6
Patents

372.1209 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12818 186.1
[M+Na]+ 395.11012 197.0
[M+NH4]+ 390.15472 190.7
[M+K]+ 411.08406 194.8
[M-H]- 371.11362 188.0
[M+Na-2H]- 393.09557 187.5
[M]+ 372.12035 187.9
[M]- 372.12145 187.9
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.