CID 6478897

Schembl7486800

Structural Information

Molecular Formula
C25H40N4O2S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC=CO2
InChI
InChI=1S/C25H40N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(30)27-25-29-28-24(32-25)26-21-22-18-17-20-31-22/h9-10,17-18,20H,2-8,11-16,19,21H2,1H3,(H,26,28)(H,27,29,30)/b10-9+
InChIKey
KXTCVTZMRLYSAV-MDZDMXLPSA-N
Compound name
(E)-N-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

460.2872 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.29448 216.8
[M+Na]+ 483.27642 219.3
[M-H]- 459.27992 220.3
[M+NH4]+ 478.32102 225.1
[M+K]+ 499.25036 213.7
[M+H-H2O]+ 443.28446 206.5
[M+HCOO]- 505.28540 234.0
[M+CH3COO]- 519.30105 235.9
[M+Na-2H]- 481.26187 212.7
[M]+ 460.28665 226.1
[M]- 460.28775 226.1
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

patents stripe