CID 6249029

4-((5z)-5-{[3-(4-butoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid

Structural Information

Molecular Formula
C28H29N3O4S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C28H29N3O4S2/c1-3-4-15-35-23-13-12-20(16-19(23)2)26-21(18-31(29-26)22-9-6-5-7-10-22)17-24-27(34)30(28(36)37-24)14-8-11-25(32)33/h5-7,9-10,12-13,16-18H,3-4,8,11,14-15H2,1-2H3,(H,32,33)/b24-17-
InChIKey
IVERBBCDQHIQMV-ULJHMMPZSA-N
Compound name
4-[(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.16 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16728 228.6
[M+Na]+ 558.14922 235.9
[M-H]- 534.15272 236.7
[M+NH4]+ 553.19382 234.3
[M+K]+ 574.12316 227.2
[M+H-H2O]+ 518.15726 220.7
[M+HCOO]- 580.15820 235.4
[M+CH3COO]- 594.17385 242.0
[M+Na-2H]- 556.13467 218.2
[M]+ 535.15945 234.5
[M]- 535.16055 234.5
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.