CID 116796

Einecs 274-747-8

Structural Information

Molecular Formula
C28H53N5O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNCCC#N
InChI
InChI=1S/C28H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)32-24-27-33(25-18-21-30)26-23-31-22-17-20-29/h31H,2-19,22-27H2,1H3,(H,32,34)
InChIKey
AJXLSPSYZHGABA-UHFFFAOYSA-N
Compound name
N-[2-[2-cyanoethyl-[2-(2-cyanoethylamino)ethyl]amino]ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.42502 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.43230 202.6
[M+Na]+ 498.41424 203.4
[M-H]- 474.41774 202.6
[M+NH4]+ 493.45884 273.0
[M+K]+ 514.38818 201.2
[M+H-H2O]+ 458.42228 185.0
[M+HCOO]- 520.42322 274.6
[M+CH3COO]- 534.43887 260.8
[M+Na-2H]- 496.39969 198.8
[M]+ 475.42447 199.8
[M]- 475.42557 199.8
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.