CID 6478884

Schembl7479853

Structural Information

Molecular Formula
C25H42N6OS
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC2=CN=CN2
InChI
InChI=1S/C25H42N6OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)29-25-31-30-24(33-25)27-19-18-22-20-26-21-28-22/h9-10,20-21H,2-8,11-19H2,1H3,(H,26,28)(H,27,30)(H,29,31,32)/b10-9+
InChIKey
VCYCFZXZUNJACE-MDZDMXLPSA-N
Compound name
(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

474.3141 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.32138 215.0
[M+Na]+ 497.30332 217.2
[M-H]- 473.30682 214.3
[M+NH4]+ 492.34792 220.8
[M+K]+ 513.27726 209.4
[M+H-H2O]+ 457.31136 203.6
[M+HCOO]- 519.31230 229.1
[M+CH3COO]- 533.32795 236.6
[M+Na-2H]- 495.28877 210.5
[M]+ 474.31355 221.7
[M]- 474.31465 221.7
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