CID 163045

64346-67-4

Structural Information

Molecular Formula
C49H100N3O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(CC[N+](C)(CCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO)CCO
InChI
InChI=1S/C49H100N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(56)51(39-45-54)37-42-52(3,43-46-55)41-36-50(38-44-53)40-47-58-49(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h53-55H,4-47H2,1-3H3/q+1
InChIKey
SIPYSDRRLFBCOC-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[2-[2-hydroxyethyl(octadecanoyl)amino]ethyl]-[2-[2-hydroxyethyl(2-octadecanoyloxyethyl)amino]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.7612 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.76848 320.6
[M+Na]+ 849.75042 324.8
[M-H]- 825.75392 313.4
[M+NH4]+ 844.79502 324.5
[M+K]+ 865.72436 329.0
[M+H-H2O]+ 809.75846 311.7
[M+HCOO]- 871.75940 314.2
[M+CH3COO]- 885.77505 308.1
[M+Na-2H]- 847.73587 297.9
[M]+ 826.76065 314.6
[M]- 826.76175 314.6
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.