CID 171990265

Fischerazole a

Structural Information

Molecular Formula
C21H30Cl4N2O2S
SMILES
CNC(=O)C1=CSC(=N1)C[C@@H](CCCC[C@@](CCC[C@@H](CC=C(Cl)Cl)Cl)(C=C)O)Cl
InChI
InChI=1S/C21H30Cl4N2O2S/c1-3-21(29,12-6-8-15(22)9-10-18(24)25)11-5-4-7-16(23)13-19-27-17(14-30-19)20(28)26-2/h3,10,14-16,29H,1,4-9,11-13H2,2H3,(H,26,28)/t15-,16+,21+/m0/s1
InChIKey
DFKNIDPYZNSYFX-GCKMJXCFSA-N
Compound name
N-methyl-2-[(2R,7R,11S)-2,11,14,14-tetrachloro-7-ethenyl-7-hydroxytetradec-13-enyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0782 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.08548 217.0
[M+Na]+ 537.06742 219.2
[M-H]- 513.07092 214.5
[M+NH4]+ 532.11202 224.9
[M+K]+ 553.04136 210.9
[M+H-H2O]+ 497.07546 212.5
[M+HCOO]- 559.07640 207.5
[M+CH3COO]- 573.09205 235.8
[M+Na-2H]- 535.05287 207.8
[M]+ 514.07765 221.7
[M]- 514.07875 221.7
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.