CID 53480010

Pe(24:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C51H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C51H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,32,34,38,40,49H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,28-25-,34-32-,40-38-/t49-/m1/s1
InChIKey
RICWMZWFFVFUBL-GVQAQHIFSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

875.6404 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.64768 304.5
[M+Na]+ 898.62962 308.9
[M+NH4]+ 893.67422 309.0
[M+K]+ 914.60356 310.8
[M-H]- 874.63312 294.8
[M+Na-2H]- 896.61507 302.6
[M]+ 875.63985 303.8
[M]- 875.64095 303.8
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.