CID 508102

3-[5-[[5-(6-benzyloxybenzofuran-2-yl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid

Structural Information

Molecular Formula
C26H19NO6S2
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=C(O3)C4=CC=C(O4)C=C5C(=O)N(C(=S)S5)CCC(=O)O
InChI
InChI=1S/C26H19NO6S2/c28-24(29)10-11-27-25(30)23(35-26(27)34)14-19-8-9-20(32-19)22-12-17-6-7-18(13-21(17)33-22)31-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,28,29)
InChIKey
GOFOSYRMTFIZTK-UHFFFAOYSA-N
Compound name
3-[4-oxo-5-[[5-(6-phenylmethoxy-1-benzofuran-2-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.06537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.07265 220.0
[M+Na]+ 528.05459 230.2
[M-H]- 504.05809 234.5
[M+NH4]+ 523.09919 229.9
[M+K]+ 544.02853 226.4
[M+H-H2O]+ 488.06263 217.1
[M+HCOO]- 550.06357 231.5
[M+CH3COO]- 564.07922 229.7
[M+Na-2H]- 526.04004 213.7
[M]+ 505.06482 229.6
[M]- 505.06592 229.6
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.