CID 52927301

Pg(o-20:0/18:2(9z,12z))

Structural Information

Molecular Formula
C44H85O9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,42-43,45-46H,3-11,13,15-17,19-21,23-41H2,1-2H3,(H,48,49)/b14-12-,22-18-/t42-,43+/m0/s1
InChIKey
KIESAKSBIFTUKZ-DHSHJIJTSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.59314 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.60042 290.8
[M+Na]+ 811.58236 289.3
[M-H]- 787.58586 277.9
[M+NH4]+ 806.62696 293.2
[M+K]+ 827.55630 293.9
[M+H-H2O]+ 771.59040 279.4
[M+HCOO]- 833.59134 288.3
[M+CH3COO]- 847.60699 290.1
[M+Na-2H]- 809.56781 266.4
[M]+ 788.59259 288.9
[M]- 788.59369 288.9
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.