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]+ 834.60072 293.8
[M+Na]+ 856.58266 298.3
[M-H]- 832.58616 285.7
[M+NH4]+ 851.62726 299.8
[M+K]+ 872.55660 300.9
[M+H-H2O]+ 816.59070 283.3
[M+HCOO]- 878.59164 294.9
[M+CH3COO]- 892.60729 302.2
[M+Na-2H]- 854.56811 272.0
[M]+ 833.59289 290.1
[M]- 833.59399 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.