CID 9546867

Pe(22:0/22:0)

Structural Information

Molecular Formula
C49H98NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
InChIKey
TZFNCLDMKUFURD-QZNUWAOFSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-docosanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

859.703 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.71028 309.2
[M+Na]+ 882.69222 309.8
[M-H]- 858.69572 295.7
[M+NH4]+ 877.73682 313.2
[M+K]+ 898.66616 315.6
[M+H-H2O]+ 842.70026 298.2
[M+HCOO]- 904.70120 304.8
[M+CH3COO]- 918.71685 311.4
[M+Na-2H]- 880.67767 283.9
[M]+ 859.70245 306.8
[M]- 859.70355 306.8
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.