CID 52926364

Pg(14:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C38H69O10P
SMILES
CCCCCCCCCCCCCC(=O)OC[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/C38H69O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,35-36,39-40H,3-10,12,14-15,18-19,21,23-34H2,1-2H3,(H,43,44)/b13-11-,17-16-,22-20-/t35-,36+/m0/s1
InChIKey
AMUJMEDGJKOAHU-OMYPGVNNSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4628 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.47008 271.2
[M+Na]+ 739.45202 272.0
[M-H]- 715.45552 264.5
[M+NH4]+ 734.49662 276.7
[M+K]+ 755.42596 273.6
[M+H-H2O]+ 699.46006 261.3
[M+HCOO]- 761.46100 270.3
[M+CH3COO]- 775.47665 274.2
[M+Na-2H]- 737.43747 250.4
[M]+ 716.46225 269.3
[M]- 716.46335 269.3
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.