CID 6477584

Nsc697195

Structural Information

Molecular Formula
C46H48Cl2N4O8S2
SMILES
COC1=C(C=C(C=C1)/C=C/2\SC(N(C2=O)NC(=O)CCCCCCCCC(=O)NN3C(=O)/C(=C/C4=CC(=C(C=C4)OC)OC)/SC3C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl)OC
InChI
InChI=1S/C46H48Cl2N4O8S2/c1-57-35-23-13-29(25-37(35)59-3)27-39-43(55)51(45(61-39)31-15-19-33(47)20-16-31)49-41(53)11-9-7-5-6-8-10-12-42(54)50-52-44(56)40(62-46(52)32-17-21-34(48)22-18-32)28-30-14-24-36(58-2)38(26-30)60-4/h13-28,45-46H,5-12H2,1-4H3,(H,49,53)(H,50,54)/b39-27-,40-28-
InChIKey
XCQQBOCAJBMGPS-VUBYRZNDSA-N
Compound name
N,N'-bis[(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.22906 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.23634 302.7
[M+Na]+ 941.21828 302.3
[M-H]- 917.22178 316.4
[M+NH4]+ 936.26288 294.9
[M+K]+ 957.19222 296.8
[M+H-H2O]+ 901.22632 293.7
[M+HCOO]- 963.22726 298.9
[M+CH3COO]- 977.24291 310.0
[M+Na-2H]- 939.20373 290.9
[M]+ 918.22851 315.2
[M]- 918.22961 315.2
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.