CID 105181

Einecs 265-336-4

Structural Information

Molecular Formula
C50H101N2O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C[N+](C)(CCN(CCO)CC(C)O)CC(C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C50H101N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(55)57-47(4)44-52(6,41-39-51(40-42-53)43-46(3)54)45-48(5)58-50(56)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-48,53-54H,7-45H2,1-6H3/q+1
InChIKey
YFRZFDIFEJZUKO-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl(2-hydroxypropyl)amino]ethyl-methyl-bis(2-octadecanoyloxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.766 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.77328 313.8
[M+Na]+ 848.75522 318.0
[M-H]- 824.75872 307.1
[M+NH4]+ 843.79982 322.0
[M+K]+ 864.72916 324.7
[M+H-H2O]+ 808.76326 307.1
[M+HCOO]- 870.76420 304.3
[M+CH3COO]- 884.77985 306.6
[M+Na-2H]- 846.74067 293.0
[M]+ 825.76545 310.9
[M]- 825.76655 310.9
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.