CID 162872918

[(2r)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-docosa-4,7,10,13,16-pentaenoyloxypropyl] docosa-13,16-dienoate

Structural Information

Molecular Formula
C49H84NO8P
SMILES
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
InChI
InChI=1S/C49H84NO8P/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/h11-14,17-20,24,26,30,32,36,38,47H,3-10,15-16,21-23,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
InChIKey
ZDPKMNQVMQVYAG-QZNUWAOFSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-docosa-4,7,10,13,16-pentaenoyloxypropyl] docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.59344 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.60072 296.1
[M+Na]+ 868.58266 301.2
[M+NH4]+ 863.62726 300.7
[M+K]+ 884.55660 302.6
[M-H]- 844.58616 287.9
[M+Na-2H]- 866.56811 295.3
[M]+ 845.59289 295.9
[M]- 845.59399 295.9
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.