CID 508149

4-[5-[[5-[2-(diethylcarbamoyl)-3-methoxy-phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid

Structural Information

Molecular Formula
C27H24N2O6S2
SMILES
CCN(CC)C(=O)C1=C(C=CC=C1OC)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H24N2O6S2/c1-4-28(5-2)25(31)23-19(7-6-8-21(23)34-3)20-14-13-18(35-20)15-22-24(30)29(27(36)37-22)17-11-9-16(10-12-17)26(32)33/h6-15H,4-5H2,1-3H3,(H,32,33)
InChIKey
ZUGYMJMFALBIIK-UHFFFAOYSA-N
Compound name
4-[5-[[5-[2-(diethylcarbamoyl)-3-methoxyphenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1076 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.11488 229.2
[M+Na]+ 559.09682 235.2
[M-H]- 535.10032 241.8
[M+NH4]+ 554.14142 235.8
[M+K]+ 575.07076 230.8
[M+H-H2O]+ 519.10486 222.6
[M+HCOO]- 581.10580 238.6
[M+CH3COO]- 595.12145 246.7
[M+Na-2H]- 557.08227 220.5
[M]+ 536.10705 236.4
[M]- 536.10815 236.4
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.