CID 5941967

623935-00-2

Structural Information

Molecular Formula
C32H36FN3O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C32H36FN3O4S2/c1-2-40-27-18-17-23(20-26(27)33)30-24(22-36(34-30)25-14-10-9-11-15-25)21-28-31(39)35(32(41)42-28)19-13-8-6-4-3-5-7-12-16-29(37)38/h9-11,14-15,17-18,20-22H,2-8,12-13,16,19H2,1H3,(H,37,38)/b28-21-
InChIKey
UVWFMNUZAADKFB-HFTWOUSFSA-N
Compound name
11-[(5Z)-5-[[3-(4-ethoxy-3-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

609.21313 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.22041 245.1
[M+Na]+ 632.20235 250.4
[M-H]- 608.20585 251.0
[M+NH4]+ 627.24695 247.6
[M+K]+ 648.17629 240.6
[M+H-H2O]+ 592.21039 235.5
[M+HCOO]- 654.21133 249.5
[M+CH3COO]- 668.22698 255.3
[M+Na-2H]- 630.18780 232.8
[M]+ 609.21258 251.3
[M]- 609.21368 251.3
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.