CID 5283494

Pe(21:0/22:6)

Structural Information

Molecular Formula
C48H84NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C48H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,46H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-45,49H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t46-/m1/s1
InChIKey
YYWYJAHZRFSIIU-MRFSEBLPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.59344 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.600716 293.8
[M+Na]+ 856.582658 298.3
[M-H]- 832.586164 285.7
[M+NH4]+ 851.627263 299.8
[M+K]+ 872.556598 300.9
[M+H-H2O]+ 816.590700 283.3
[M+HCOO]- 878.591641 294.9
[M+CH3COO]- 892.607291 302.2
[M+Na-2H]- 854.568106 272.0
[M]+ 833.59289142 290.1
[M]- 833.59398858 290.1
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.