CID 131821529

Pe-nme2(22:0/20:0)

Structural Information

Molecular Formula
C49H98NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3,(H,53,54)
InChIKey
JBRWJDVBSSKRON-UHFFFAOYSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

859.703 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.71028 316.0
[M+Na]+ 882.69222 318.3
[M-H]- 858.69572 305.0
[M+NH4]+ 877.73682 325.0
[M+K]+ 898.66616 324.9
[M+H-H2O]+ 842.70026 307.3
[M+HCOO]- 904.70120 311.5
[M+CH3COO]- 918.71685 314.4
[M+Na-2H]- 880.67767 291.9
[M]+ 859.70245 316.2
[M]- 859.70355 316.2
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.