CID 52927025

Pg(22:2(13z,16z)/15:0)

Structural Information

Molecular Formula
C43H81O10P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C43H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,40-41,44-45H,3-10,12,14-16,19-39H2,1-2H3,(H,48,49)/b13-11-,18-17-/t40-,41+/m0/s1
InChIKey
CCTPNOPIADTKSN-SIFNWRCISA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.55676 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.56404 289.4
[M+Na]+ 811.54598 288.8
[M-H]- 787.54948 280.0
[M+NH4]+ 806.59058 294.5
[M+K]+ 827.51992 292.9
[M+H-H2O]+ 771.55402 279.0
[M+HCOO]- 833.55496 285.7
[M+CH3COO]- 847.57061 288.5
[M+Na-2H]- 809.53143 266.1
[M]+ 788.55621 288.3
[M]- 788.55731 288.3
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.