CID 5914546

Ethyl 4-[({(3z)-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetyl)amino]benzoate

Structural Information

Molecular Formula
C29H22FN3O5S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=C(C=C5)F)/C2=O
InChI
InChI=1S/C29H22FN3O5S2/c1-2-38-28(37)18-9-13-20(14-10-18)31-23(34)16-32-22-6-4-3-5-21(22)24(26(32)35)25-27(36)33(29(39)40-25)15-17-7-11-19(30)12-8-17/h3-14H,2,15-16H2,1H3,(H,31,34)/b25-24-
InChIKey
JJJUNVDESQGRTI-IZHYLOQSSA-N
Compound name
ethyl 4-[[2-[(3Z)-3-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.0985 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.10578 236.0
[M+Na]+ 598.08772 242.9
[M-H]- 574.09122 245.8
[M+NH4]+ 593.13232 242.0
[M+K]+ 614.06166 235.1
[M+H-H2O]+ 558.09576 228.1
[M+HCOO]- 620.09670 242.6
[M+CH3COO]- 634.11235 241.8
[M+Na-2H]- 596.07317 227.8
[M]+ 575.09795 239.6
[M]- 575.09905 239.6
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.