CID 105485

Ethanaminium, 2-cyano-n-ethyl-n,n-bis[2-[(1-oxoisooctadecyl)amino]ethyl]-, ethyl sulfate

Structural Information

Molecular Formula
C45H89N4O2
SMILES
CC[N+](CCC#N)(CCNC(=O)CCCCCCCCCCCCCCC(C)C)CCNC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C45H88N4O2/c1-6-49(39-31-36-46,40-37-47-44(50)34-29-25-21-17-13-9-7-11-15-19-23-27-32-42(2)3)41-38-48-45(51)35-30-26-22-18-14-10-8-12-16-20-24-28-33-43(4)5/h42-43H,6-35,37-41H2,1-5H3,(H-,47,48,50,51)/p+1
InChIKey
UKVGRCVVXPKNMO-UHFFFAOYSA-O
Compound name
2-cyanoethyl-ethyl-bis[2-(16-methylheptadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.69855 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.70583 285.2
[M+Na]+ 740.68777 285.1
[M+NH4]+ 735.73237 277.0
[M+K]+ 756.66171 276.5
[M-H]- 716.69127 265.3
[M+Na-2H]- 738.67322 269.9
[M]+ 717.69800 283.0
[M]- 717.69910 283.0
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.