CID 53479937

Pe(22:5(4z,7z,10z,13z,16z)/24:1(15z))

Structural Information

Molecular Formula
C51H90NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C51H90NO8P/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/h12,14,17-20,25,27,31,33,37,39,49H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t49-/m1/s1
InChIKey
XTUDZQLCHHFUMK-MEWRGBTPSA-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] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

875.6404 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.64768 302.8
[M+Na]+ 898.62962 306.7
[M-H]- 874.63312 293.5
[M+NH4]+ 893.67422 308.6
[M+K]+ 914.60356 310.5
[M+H-H2O]+ 858.63766 291.9
[M+HCOO]- 920.63860 302.7
[M+CH3COO]- 934.65425 310.0
[M+Na-2H]- 896.61507 279.8
[M]+ 875.63985 299.5
[M]- 875.64095 299.5
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.