CID 6478882

Schembl7483656

Structural Information

Molecular Formula
C26H44N6OS
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCCN2C=CN=C2
InChI
InChI=1S/C26H44N6OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(33)29-26-31-30-25(34-26)28-19-17-21-32-22-20-27-23-32/h9-10,20,22-23H,2-8,11-19,21H2,1H3,(H,28,30)(H,29,31,33)/b10-9+
InChIKey
PMOWAJTZVGGCMI-MDZDMXLPSA-N
Compound name
(E)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

488.32974 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.33702 219.9
[M+Na]+ 511.31896 222.0
[M-H]- 487.32246 220.2
[M+NH4]+ 506.36356 225.8
[M+K]+ 527.29290 214.8
[M+H-H2O]+ 471.32700 207.9
[M+HCOO]- 533.32794 235.0
[M+CH3COO]- 547.34359 241.7
[M+Na-2H]- 509.30441 215.1
[M]+ 488.32919 228.6
[M]- 488.33029 228.6
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.