CID 52927411

Pg(p-20:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C44H81O9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\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/C44H81O9P/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/h6,8,12,14,18,22,35,37,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-34,36,38-41H2,1-2H3,(H,48,49)/b8-6-,14-12-,22-18-,37-35-/t42-,43+/m0/s1
InChIKey
YDUXHWFFOSIYFD-CEKMTVKUSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.5618 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.56908 286.4
[M+Na]+ 807.55102 286.2
[M-H]- 783.55452 275.2
[M+NH4]+ 802.59562 289.4
[M+K]+ 823.52496 289.8
[M+H-H2O]+ 767.55906 275.2
[M+HCOO]- 829.56000 285.7
[M+CH3COO]- 843.57565 287.8
[M+Na-2H]- 805.53647 263.1
[M]+ 784.56125 284.1
[M]- 784.56235 284.1
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.