CID 52924800

Pe(22:2(13z,16z)/22:2(13z,16z))

Structural Information

Molecular Formula
C49H90NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47H,3-10,15-16,21-46,50H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t47-/m1/s1
InChIKey
INYUHEZMPRZGOO-HLWJJLCISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

851.6404 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.64768 301.8
[M+Na]+ 874.62962 305.5
[M+NH4]+ 869.67422 306.4
[M+K]+ 890.60356 307.3
[M-H]- 850.63312 291.2
[M+Na-2H]- 872.61507 299.7
[M]+ 851.63985 300.7
[M]- 851.64095 300.7
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.