CID 52926908

Pg(20:4(5z,8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C47H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,44-45,48-49H,3-11,13,15-17,19,21-23,25,27-29,31,33-43H2,1-2H3,(H,52,53)/b14-12-,20-18-,26-24-,32-30-/t44-,45+/m0/s1
InChIKey
WKFTUZZTBSVXHE-GPNOQSIOSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.588 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.59528 297.8
[M+Na]+ 863.57722 297.7
[M-H]- 839.58072 288.5
[M+NH4]+ 858.62182 303.5
[M+K]+ 879.55116 302.5
[M+H-H2O]+ 823.58526 287.1
[M+HCOO]- 885.58620 294.2
[M+CH3COO]- 899.60185 296.6
[M+Na-2H]- 861.56267 274.0
[M]+ 840.58745 296.9
[M]- 840.58855 296.9
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.