CID 53479936

Pe(22:5(4z,7z,10z,13z,16z)/24:0)

Structural Information

Molecular Formula
C51H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C51H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,37,39,49H,3-11,13,15-17,19,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/b14-12-,20-18-,27-25-,33-31-,39-37-/t49-/m1/s1
InChIKey
ROIQXSIMEVCPRK-QVBYGFLGSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

877.65607 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.66335 304.6
[M+Na]+ 900.64529 307.9
[M-H]- 876.64879 294.5
[M+NH4]+ 895.68989 310.2
[M+K]+ 916.61923 312.2
[M+H-H2O]+ 860.65333 293.7
[M+HCOO]- 922.65427 303.7
[M+CH3COO]- 936.66992 311.1
[M+Na-2H]- 898.63074 281.1
[M]+ 877.65552 301.6
[M]- 877.65662 301.6
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.