CID 52927412

Pg(p-20:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C44H79O9P
SMILES
CCCCCCCCCCCCCCCCCC/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/C44H79O9P/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/h6,8,12,14,18,22,26,28,35,37,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-34,36,38-41H2,1-2H3,(H,48,49)/b8-6-,14-12-,22-18-,28-26-,37-35-/t42-,43+/m0/s1
InChIKey
NQHLLWXNXIWCRX-CALPDJFQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-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

782.54614 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.55342 284.3
[M+Na]+ 805.53536 284.7
[M-H]- 781.53886 274.0
[M+NH4]+ 800.57996 287.7
[M+K]+ 821.50930 287.9
[M+H-H2O]+ 765.54340 273.2
[M+HCOO]- 827.54434 284.5
[M+CH3COO]- 841.55999 286.7
[M+Na-2H]- 803.52081 261.5
[M]+ 782.54559 281.9
[M]- 782.54669 281.9
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.