CID 6478794

Schembl7482404

Structural Information

Molecular Formula
C25H40N4OS2
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC=CS2
InChI
InChI=1S/C25H40N4OS2/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
MAHJWRWGMBUCSN-MDZDMXLPSA-N
Compound name
(E)-N-[5-(thiophen-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

476.26434 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.27162 214.9
[M+Na]+ 499.25356 218.1
[M-H]- 475.25706 217.5
[M+NH4]+ 494.29816 224.4
[M+K]+ 515.22750 209.9
[M+H-H2O]+ 459.26160 205.2
[M+HCOO]- 521.26254 227.4
[M+CH3COO]- 535.27819 237.3
[M+Na-2H]- 497.23901 209.2
[M]+ 476.26379 223.3
[M]- 476.26489 223.3
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