CID 52926687

Pg(18:3(9z,12z,15z)/22:2(13z,16z))

Structural Information

Molecular Formula
C46H81O10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,43-44,47-48H,3-5,7,9-10,15-16,20-22,24-42H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,23-18-/t43-,44+/m0/s1
InChIKey
OTNFOGMPLMPWOU-BJOKVKRHSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.55676 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.56404 292.8
[M+Na]+ 847.54598 293.4
[M-H]- 823.54948 284.7
[M+NH4]+ 842.59058 298.8
[M+K]+ 863.51992 297.4
[M+H-H2O]+ 807.55402 282.2
[M+HCOO]- 869.55496 290.4
[M+CH3COO]- 883.57061 292.9
[M+Na-2H]- 845.53143 269.9
[M]+ 824.55621 291.5
[M]- 824.55731 291.5
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.