CID 83455

13441-22-0

Structural Information

Molecular Formula
C45H91N2O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(CC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO
InChI
InChI=1S/C45H91N2O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(50)46(37-41-48)36-38-47(3,39-42-49)40-43-52-45(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-43H2,1-3H3/q+1
InChIKey
WELLVHZZWCCKIR-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[2-[2-hydroxyethyl(octadecanoyl)amino]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.6928 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.70008 302.5
[M+Na]+ 762.68202 306.5
[M-H]- 738.68552 292.4
[M+NH4]+ 757.72662 305.1
[M+K]+ 778.65596 309.6
[M+H-H2O]+ 722.69006 294.1
[M+HCOO]- 784.69100 302.1
[M+CH3COO]- 798.70665 291.1
[M+Na-2H]- 760.66747 281.3
[M]+ 739.69225 298.0
[M]- 739.69335 298.0
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.