CID 176305

68189-22-0

Structural Information

Molecular Formula
C45H89N4O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#[N+]CC)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(41-35-38-46-6-3)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
CZPPZJAOROQZHD-UHFFFAOYSA-O
Compound name
3-[bis[2-(octadecanoylamino)ethyl]amino]-N-ethylpropanenitrilium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.69855 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.70583 276.9
[M+Na]+ 740.68777 285.7
[M+NH4]+ 735.73237 279.9
[M+K]+ 756.66171 281.3
[M-H]- 716.69127 268.2
[M+Na-2H]- 738.67322 277.3
[M]+ 717.69800 276.4
[M]- 717.69910 276.4
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.