CID 52926345

Pg(13:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C37H67O10P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-39H,3-4,6,8-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-/t34-,35+/m0/s1
InChIKey
PGXYDNHFGCEACU-CWADQFKCSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.4472 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.45448 267.9
[M+Na]+ 725.43642 268.9
[M-H]- 701.43992 261.6
[M+NH4]+ 720.48102 273.4
[M+K]+ 741.41036 270.1
[M+H-H2O]+ 685.44446 258.1
[M+HCOO]- 747.44540 267.4
[M+CH3COO]- 761.46105 271.5
[M+Na-2H]- 723.42187 247.5
[M]+ 702.44665 265.9
[M]- 702.44775 265.9
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.