CID 5941228

N-(4-chlorophenyl)-2-[(3z)-3-(3-dodecyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

Molecular Formula
C31H36ClN3O3S2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)Cl)/SC1=S
InChI
InChI=1S/C31H36ClN3O3S2/c1-2-3-4-5-6-7-8-9-10-13-20-34-30(38)28(40-31(34)39)27-24-14-11-12-15-25(24)35(29(27)37)21-26(36)33-23-18-16-22(32)17-19-23/h11-12,14-19H,2-10,13,20-21H2,1H3,(H,33,36)/b28-27-
InChIKey
PYOXULQVUWAHQY-DQSJHHFOSA-N
Compound name
N-(4-chlorophenyl)-2-[(3Z)-3-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.18866 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.195936 247.0
[M+Na]+ 620.177878 252.4
[M-H]- 596.181384 253.8
[M+NH4]+ 615.222483 253.9
[M+K]+ 636.151818 242.2
[M+H-H2O]+ 580.185920 240.0
[M+HCOO]- 642.186861 248.7
[M+CH3COO]- 656.202511 256.8
[M+Na-2H]- 618.163326 236.3
[M]+ 597.18811142 254.5
[M]- 597.18920858 254.5
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.