CID 105503

67633-77-6

Structural Information

Molecular Formula
C45H89N4O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H88N4O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(50)47-39-42-49(6-3,41-35-38-46)43-40-48-45(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-37,39-43H2,1-3H3,(H-,47,48,50,51)/p+1
InChIKey
JNJKXFOAPIVBST-UHFFFAOYSA-O
Compound name
2-cyanoethyl-ethyl-bis[2-(octadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

717.69855 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.70583 310.4
[M+Na]+ 740.68777 318.1
[M-H]- 716.69127 303.1
[M+NH4]+ 735.73237 311.6
[M+K]+ 756.66171 319.1
[M+H-H2O]+ 700.69581 302.2
[M+HCOO]- 762.69675 312.1
[M+CH3COO]- 776.71240 294.5
[M+Na-2H]- 738.67322 292.9
[M]+ 717.69800 303.7
[M]- 717.69910 303.7
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

No patent data available for this compound.