CID 6478802

Schembl7482194

Structural Information

Molecular Formula
C26H41N5OS
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CN=CC=C2
InChI
InChI=1S/C26H41N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(32)29-26-31-30-25(33-26)28-22-23-18-17-20-27-21-23/h9-10,17-18,20-21H,2-8,11-16,19,22H2,1H3,(H,28,30)(H,29,31,32)/b10-9+
InChIKey
FJAKQUXRWDBVGL-MDZDMXLPSA-N
Compound name
(E)-N-[5-(pyridin-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

471.3032 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.31048 216.9
[M+Na]+ 494.29242 218.0
[M-H]- 470.29592 217.4
[M+NH4]+ 489.33702 222.6
[M+K]+ 510.26636 210.1
[M+H-H2O]+ 454.30046 205.0
[M+HCOO]- 516.30140 230.9
[M+CH3COO]- 530.31705 239.6
[M+Na-2H]- 492.27787 213.7
[M]+ 471.30265 222.8
[M]- 471.30375 222.8
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.