CID 6248439

624724-47-6

Structural Information

Molecular Formula
C30H33N3O3S2
SMILES
C1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C30H33N3O3S2/c34-27(35)19-13-5-3-1-2-4-6-14-20-32-29(36)26(38-30(32)37)21-24-22-33(25-17-11-8-12-18-25)31-28(24)23-15-9-7-10-16-23/h7-12,15-18,21-22H,1-6,13-14,19-20H2,(H,34,35)/b26-21-
InChIKey
ZNQDEYCLFCJNAG-QLYXXIJNSA-N
Compound name
11-[(5Z)-5-[(1,3-diphenylpyrazol-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

547.19635 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.20363 231.7
[M+Na]+ 570.18557 242.1
[M+NH4]+ 565.23017 236.1
[M+K]+ 586.15951 233.4
[M-H]- 546.18907 235.7
[M+Na-2H]- 568.17102 236.0
[M]+ 547.19580 234.9
[M]- 547.19690 234.9
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.