CID 5933166

624724-64-7

Structural Information

Molecular Formula
C30H32FN3O3S2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=C\4/C(=O)N(C(=S)S4)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C30H32FN3O3S2/c31-24-17-15-22(16-18-24)28-23(21-34(32-28)25-12-8-7-9-13-25)20-26-29(37)33(30(38)39-26)19-11-6-4-2-1-3-5-10-14-27(35)36/h7-9,12-13,15-18,20-21H,1-6,10-11,14,19H2,(H,35,36)/b26-20-
InChIKey
QKUVUDFQMAHUES-QOMWVZHYSA-N
Compound name
11-[(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.1869 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.19418 234.8
[M+Na]+ 588.17612 240.9
[M-H]- 564.17962 240.7
[M+NH4]+ 583.22072 239.0
[M+K]+ 604.15006 230.6
[M+H-H2O]+ 548.18416 225.3
[M+HCOO]- 610.18510 239.8
[M+CH3COO]- 624.20075 246.6
[M+Na-2H]- 586.16157 223.3
[M]+ 565.18635 238.7
[M]- 565.18745 238.7
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.