CID 52926862

Pg(20:3(8z,11z,14z)/17:0)

Structural Information

Molecular Formula
C43H79O10P
SMILES
CCCCCCCCCCCCCCCCC(=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/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,40-41,44-45H,3-10,12,14-16,18,20,22,24-39H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-21-/t40-,41+/m0/s1
InChIKey
VSXHBHWCHBSHCE-XNJMBEEBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.5411 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.54838 287.3
[M+Na]+ 809.53032 287.3
[M-H]- 785.53382 278.7
[M+NH4]+ 804.57492 292.7
[M+K]+ 825.50426 290.9
[M+H-H2O]+ 769.53836 276.9
[M+HCOO]- 831.53930 284.4
[M+CH3COO]- 845.55495 287.4
[M+Na-2H]- 807.51577 264.5
[M]+ 786.54055 286.0
[M]- 786.54165 286.0
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.