CID 52927355

Pg(p-16:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C40H71O9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H71O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,24-22-,33-31-/t38-,39+/m0/s1
InChIKey
ZKPNIRGWJODCCM-BLYQLMFZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.4836 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.49088 271.6
[M+Na]+ 749.47282 272.7
[M-H]- 725.47632 262.8
[M+NH4]+ 744.51742 275.0
[M+K]+ 765.44676 274.2
[M+H-H2O]+ 709.48086 260.8
[M+HCOO]- 771.48180 273.3
[M+CH3COO]- 785.49745 276.0
[M+Na-2H]- 747.45827 250.4
[M]+ 726.48305 268.7
[M]- 726.48415 268.7
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.