CID 105497

67633-71-0

Structural Information

Molecular Formula
C31H62N3O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCO
InChI
InChI=1S/C31H61N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(36)33-26-28-34(4-2,29-30-35)27-23-25-32/h35H,3-24,26-30H2,1-2H3/p+1
InChIKey
LWSIISAEPZLVCU-UHFFFAOYSA-O
Compound name
2-cyanoethyl-[2-(docosanoylamino)ethyl]-ethyl-(2-hydroxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.4842 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.49148 258.7
[M+Na]+ 531.47342 266.1
[M-H]- 507.47692 251.6
[M+NH4]+ 526.51802 257.5
[M+K]+ 547.44736 262.9
[M+H-H2O]+ 491.48146 251.4
[M+HCOO]- 553.48240 267.1
[M+CH3COO]- 567.49805 254.1
[M+Na-2H]- 529.45887 245.9
[M]+ 508.48365 254.2
[M]- 508.48475 254.2
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.