CID 6478793

Schembl7482528

Structural Information

Molecular Formula
C26H42N4OS2
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC2=CC=CS2
InChI
InChI=1S/C26H42N4OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(31)28-26-30-29-25(33-26)27-21-20-23-18-17-22-32-23/h9-10,17-18,22H,2-8,11-16,19-21H2,1H3,(H,27,29)(H,28,30,31)/b10-9+
InChIKey
IBZWQMSUMZPBKM-MDZDMXLPSA-N
Compound name
(E)-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

490.28 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.28728 218.6
[M+Na]+ 513.26922 221.4
[M-H]- 489.27272 221.1
[M+NH4]+ 508.31382 227.6
[M+K]+ 529.24316 213.0
[M+H-H2O]+ 473.27726 208.7
[M+HCOO]- 535.27820 230.8
[M+CH3COO]- 549.29385 240.1
[M+Na-2H]- 511.25467 212.6
[M]+ 490.27945 227.3
[M]- 490.28055 227.3
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