CID 52927302

Pg(o-20:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C44H83O9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H83O9P/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/h12,14,18,22,26,28,42-43,45-46H,3-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/b14-12-,22-18-,28-26-/t42-,43+/m0/s1
InChIKey
CMQOGXUGNVNDQN-VJSZKWLZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.57745 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.58473 288.5
[M+Na]+ 809.56667 287.7
[M-H]- 785.57017 276.5
[M+NH4]+ 804.61127 291.2
[M+K]+ 825.54061 291.8
[M+H-H2O]+ 769.57471 277.3
[M+HCOO]- 831.57565 286.9
[M+CH3COO]- 845.59130 289.0
[M+Na-2H]- 807.55212 264.7
[M]+ 786.57690 286.4
[M]- 786.57800 286.4
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.