CID 6247342

Ethyl 4-[({(3z)-3-[3-(4-methylbenzyl)-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
C30H25N3O5S2
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)C)/C2=O
InChI
InChI=1S/C30H25N3O5S2/c1-3-38-29(37)20-12-14-21(15-13-20)31-24(34)17-32-23-7-5-4-6-22(23)25(27(32)35)26-28(36)33(30(39)40-26)16-19-10-8-18(2)9-11-19/h4-15H,3,16-17H2,1-2H3,(H,31,34)/b26-25-
InChIKey
WNEBFOYGGLLIEY-QPLCGJKRSA-N
Compound name
ethyl 4-[[2-[(3Z)-3-[3-[(4-methylphenyl)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

571.12354 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.13082 237.6
[M+Na]+ 594.11276 244.0
[M-H]- 570.11626 248.5
[M+NH4]+ 589.15736 243.7
[M+K]+ 610.08670 236.5
[M+H-H2O]+ 554.12080 230.4
[M+HCOO]- 616.12174 244.8
[M+CH3COO]- 630.13739 243.5
[M+Na-2H]- 592.09821 229.4
[M]+ 571.12299 242.2
[M]- 571.12409 242.2
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.