CID 6478899

Schembl7484463

Structural Information

Molecular Formula
C25H44N4O2S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2CCCO2
InChI
InChI=1S/C25H44N4O2S/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/h9-10,22H,2-8,11-21H2,1H3,(H,26,28)(H,27,29,30)/b10-9+
InChIKey
XRKKWLYTFZBDRB-MDZDMXLPSA-N
Compound name
(E)-N-[5-(oxolan-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

464.3185 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32578 218.5
[M+Na]+ 487.30772 217.9
[M-H]- 463.31122 220.6
[M+NH4]+ 482.35232 226.3
[M+K]+ 503.28166 213.1
[M+H-H2O]+ 447.31576 208.3
[M+HCOO]- 509.31670 231.4
[M+CH3COO]- 523.33235 237.0
[M+Na-2H]- 485.29317 212.0
[M]+ 464.31795 223.7
[M]- 464.31905 223.7
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

patents stripe