CID 53479845

Gpetn(22:0/22:5n6)

Structural Information

Molecular Formula
C49H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H88NO8P/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/h12,14,18,20,24,26,30,32,36,38,47H,3-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b14-12-,20-18-,26-24-,32-30-,38-36-/t47-/m1/s1
InChIKey
RASUAAZDYYNDFW-GCDHCFQYSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

849.62476 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.63204 299.9
[M+Na]+ 872.61398 304.1
[M+NH4]+ 867.65858 304.5
[M+K]+ 888.58792 305.7
[M-H]- 848.61748 290.1
[M+Na-2H]- 870.59943 298.2
[M]+ 849.62421 299.1
[M]- 849.62531 299.1
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.