CID 116799

Einecs 274-750-4

Structural Information

Molecular Formula
C51H100N4O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C51H100N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-50(56)53-45-48-55(47-41-44-52)49-46-54-51(57)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43,45-49H2,1-2H3,(H,53,56)(H,54,57)
InChIKey
CTJCAXHYNZCWLX-UHFFFAOYSA-N
Compound name
N-[2-[2-cyanoethyl-[2-(docosanoylamino)ethyl]amino]ethyl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.7846 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.79188 323.7
[M+Na]+ 823.77382 332.8
[M-H]- 799.77732 313.5
[M+NH4]+ 818.81842 325.9
[M+K]+ 839.74776 336.5
[M+H-H2O]+ 783.78186 321.4
[M+HCOO]- 845.78280 317.9
[M+CH3COO]- 859.79845 314.6
[M+Na-2H]- 821.75927 305.3
[M]+ 800.78405 317.5
[M]- 800.78515 317.5
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.