CID 52924798

Pe(22:2(13z,16z)/22:0)

Structural Information

Molecular Formula
C49H94NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C49H94NO8P/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/h11,13,17,19,47H,3-10,12,14-16,18,20-46,50H2,1-2H3,(H,53,54)/b13-11-,19-17-/t47-/m1/s1
InChIKey
INEGCSSQPPHJAY-GIBQJYIPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

855.6717 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.67898 304.7
[M+Na]+ 878.66092 306.5
[M-H]- 854.66442 292.9
[M+NH4]+ 873.70552 309.3
[M+K]+ 894.63486 311.4
[M+H-H2O]+ 838.66896 293.8
[M+HCOO]- 900.66990 302.0
[M+CH3COO]- 914.68555 309.3
[M+Na-2H]- 876.64637 280.4
[M]+ 855.67115 301.9
[M]- 855.67225 301.9
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.