CID 105507

67633-82-3

Structural Information

Molecular Formula
C27H54N3O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCO
InChI
InChI=1S/C27H53N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(32)29-22-24-30(4-2,25-26-31)23-19-21-28/h31H,3-20,22-26H2,1-2H3/p+1
InChIKey
YDMDIOMQZSLKNO-UHFFFAOYSA-O
Compound name
2-cyanoethyl-ethyl-(2-hydroxyethyl)-[2-(octadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.4216 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.42888 214.9
[M+Na]+ 475.41082 253.2
[M-H]- 451.41432 239.4
[M+NH4]+ 470.45542 244.1
[M+K]+ 491.38476 205.8
[M+H-H2O]+ 435.41886 202.8
[M+HCOO]- 497.41980 255.0
[M+CH3COO]- 511.43545 243.8
[M+Na-2H]- 473.39627 214.3
[M]+ 452.42105 241.2
[M]- 452.42215 241.2
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.