CID 59397470

Antileishmanial agent-7

Structural Information

Molecular Formula
C20H18O8
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/C20H18O8/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/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m1/s1
InChIKey
JTHPLBUVRLOJBB-VCPQXCNPSA-N
Compound name
(2R,3R)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

35
Patents

386.10016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.107436 185.6
[M+Na]+ 409.089378 192.7
[M-H]- 385.092884 190.7
[M+NH4]+ 404.133983 196.6
[M+K]+ 425.063318 190.9
[M+H-H2O]+ 369.097420 179.1
[M+HCOO]- 431.098361 201.3
[M+CH3COO]- 445.114011 215.1
[M+Na-2H]- 407.074826 184.0
[M]+ 386.09961142 190.6
[M]- 386.10070858 190.6
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.