CID 6366313

Einecs 300-570-3

Structural Information

Molecular Formula
C26H53N5O
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN
InChI
InChI=1S/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)/b7-6+,10-9+
InChIKey
IGTHUKCHFWQYHW-AVQMFFATSA-N
Compound name
(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.42502 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.43230 217.3
[M+Na]+ 474.41424 212.6
[M-H]- 450.41774 213.2
[M+NH4]+ 469.45884 247.5
[M+K]+ 490.38818 206.9
[M+H-H2O]+ 434.42228 206.8
[M+HCOO]- 496.42322 255.8
[M+CH3COO]- 510.43887 250.0
[M+Na-2H]- 472.39969 214.0
[M]+ 451.42447 219.4
[M]- 451.42557 219.4
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.