CID 52926849

Pg(20:2(11z,14z)/22:0)

Structural Information

Molecular Formula
C48H91O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,45-46,49-50H,3-11,13,15-17,19,21-44H2,1-2H3,(H,53,54)/b14-12-,20-18-/t45-,46+/m0/s1
InChIKey
LEILARIDJLBTQY-NAODUPFISA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.635 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.64228 305.0
[M+Na]+ 881.62422 303.5
[M-H]- 857.62772 293.7
[M+NH4]+ 876.66882 310.1
[M+K]+ 897.59816 309.7
[M+H-H2O]+ 841.63226 294.1
[M+HCOO]- 903.63320 299.4
[M+CH3COO]- 917.64885 301.3
[M+Na-2H]- 879.60967 279.9
[M]+ 858.63445 304.7
[M]- 858.63555 304.7
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.