CID 52926873

Pg(20:3(8z,11z,14z)/20:0)

Structural Information

Molecular Formula
C46H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,43-44,47-48H,3-10,12,14-16,18,20-22,24,26-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,25-23-/t43-,44+/m0/s1
InChIKey
UWXBMZCLVPPRKE-DNISZHPCSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.588 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.59528 296.7
[M+Na]+ 851.57722 296.2
[M-H]- 827.58072 287.0
[M+NH4]+ 846.62182 302.1
[M+K]+ 867.55116 301.1
[M+H-H2O]+ 811.58526 286.0
[M+HCOO]- 873.58620 292.7
[M+CH3COO]- 887.60185 295.1
[M+Na-2H]- 849.56267 272.8
[M]+ 828.58745 295.9
[M]- 828.58855 295.9
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.