CID 6474304

(2z,5e)-5-benzylidene-3-[4-[4-[(2z,5e)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-3-yl]-3-methyl-phenyl]-2-methyl-phenyl]-2-(4-ethoxyphenyl)imino-thiazolidin-4-one

Structural Information

Molecular Formula
C50H42N4O4S2
SMILES
CCOC1=CC=C(C=C1)N=C2S/C(=C/C3=CC=CC=C3)/C(=O)N2C4=C(C=C(C=C4)C5=CC(=C(C=C5)N6C(=NC7=CC=C(C=C7)OCC)S/C(=C/C8=CC=CC=C8)/C6=O)C)C
InChI
InChI=1S/C50H42N4O4S2/c1-5-57-41-23-19-39(20-24-41)51-49-53(47(55)45(59-49)31-35-13-9-7-10-14-35)43-27-17-37(29-33(43)3)38-18-28-44(34(4)30-38)54-48(56)46(32-36-15-11-8-12-16-36)60-50(54)52-40-21-25-42(26-22-40)58-6-2/h7-32H,5-6H2,1-4H3/b45-31+,46-32+,51-49?,52-50?
InChIKey
DEMLQIGOJDEHLS-BMEWMAJNSA-N
Compound name
(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.2648 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.27208 298.2
[M+Na]+ 849.25402 302.1
[M-H]- 825.25752 319.5
[M+NH4]+ 844.29862 292.8
[M+K]+ 865.22796 292.4
[M+H-H2O]+ 809.26206 284.5
[M+HCOO]- 871.26300 307.5
[M+CH3COO]- 885.27865 299.6
[M+Na-2H]- 847.23947 286.6
[M]+ 826.26425 300.7
[M]- 826.26535 300.7
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.