CID 5928426

Ethyl 4-({[(3z)-3-(3-heptyl-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
C29H31N3O5S2
SMILES
CCCCCCCN1C(=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/C29H31N3O5S2/c1-3-5-6-7-10-17-31-27(35)25(39-29(31)38)24-21-11-8-9-12-22(21)32(26(24)34)18-23(33)30-20-15-13-19(14-16-20)28(36)37-4-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,30,33)/b25-24-
InChIKey
SKSKDZIZPSTUBH-IZHYLOQSSA-N
Compound name
ethyl 4-[[2-[(3Z)-3-(3-heptyl-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

565.17053 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.17781 237.0
[M+Na]+ 588.15975 241.7
[M-H]- 564.16325 244.0
[M+NH4]+ 583.20435 243.7
[M+K]+ 604.13369 234.3
[M+H-H2O]+ 548.16779 230.1
[M+HCOO]- 610.16873 243.2
[M+CH3COO]- 624.18438 252.1
[M+Na-2H]- 586.14520 227.9
[M]+ 565.16998 243.3
[M]- 565.17108 243.3
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.