CID 6092067

Ethyl 4-[({(3z)-3-[3-(3-ethoxypropyl)-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
C27H27N3O6S2
SMILES
CCOCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C(=O)OCC)/SC1=S
InChI
InChI=1S/C27H27N3O6S2/c1-3-35-15-7-14-29-25(33)23(38-27(29)37)22-19-8-5-6-9-20(19)30(24(22)32)16-21(31)28-18-12-10-17(11-13-18)26(34)36-4-2/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,28,31)/b23-22-
InChIKey
DTQCGFXJBPVHIR-FCQUAONHSA-N
Compound name
ethyl 4-[[2-[(3Z)-3-[3-(3-ethoxypropyl)-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

553.13416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.14144 231.7
[M+Na]+ 576.12338 236.8
[M-H]- 552.12688 239.0
[M+NH4]+ 571.16798 238.7
[M+K]+ 592.09732 230.5
[M+H-H2O]+ 536.13142 225.1
[M+HCOO]- 598.13236 238.6
[M+CH3COO]- 612.14801 248.8
[M+Na-2H]- 574.10883 223.9
[M]+ 553.13361 238.7
[M]- 553.13471 238.7
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.