CID 131821532

Pe-nme2(22:0/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C49H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C49H92NO8P/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/h20,22,28,30,34,36,47H,5-19,21,23-27,29,31-33,35,37-46H2,1-4H3,(H,53,54)/b22-20-,30-28-,36-34-
InChIKey
AIPCUXHKKKUYBY-VWYLOODWSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

853.65607 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.66335 311.6
[M+Na]+ 876.64529 314.4
[M+NH4]+ 871.68989 317.9
[M+K]+ 892.61923 316.3
[M-H]- 852.64879 300.9
[M+Na-2H]- 874.63074 308.9
[M]+ 853.65552 310.6
[M]- 853.65662 310.6
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.