CID 6477582

Nsc697193

Structural Information

Molecular Formula
C42H40Cl2N4O8S2
SMILES
C1=CC(=CC=C1C2S/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)N2NC(=O)CCCCCCCCC(=O)NN4C(=O)/C(=C/C5=CC(=C(C=C5)O)O)/SC4C6=CC=C(C=C6)Cl)Cl
InChI
InChI=1S/C42H40Cl2N4O8S2/c43-29-15-11-27(12-16-29)41-47(39(55)35(57-41)23-25-9-19-31(49)33(51)21-25)45-37(53)7-5-3-1-2-4-6-8-38(54)46-48-40(56)36(24-26-10-20-32(50)34(52)22-26)58-42(48)28-13-17-30(44)18-14-28/h9-24,41-42,49-52H,1-8H2,(H,45,53)(H,46,54)/b35-23-,36-24-
InChIKey
KCUOUOUGPDOMNL-RXCNPGAZSA-N
Compound name
N,N'-bis[(5Z)-2-(4-chlorophenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.16644 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.17372 280.4
[M+Na]+ 885.15566 280.0
[M-H]- 861.15916 290.3
[M+NH4]+ 880.20026 272.6
[M+K]+ 901.12960 273.2
[M+H-H2O]+ 845.16370 274.1
[M+HCOO]- 907.16464 272.9
[M+CH3COO]- 921.18029 295.0
[M+Na-2H]- 883.14111 265.3
[M]+ 862.16589 286.3
[M]- 862.16699 286.3
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.