CID 52927427

Pg(p-16:0/18:2(9z,12z))

Structural Information

Molecular Formula
C40H75O9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H75O9P/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/h11,13,17,19,31,33,38-39,41-42H,3-10,12,14-16,18,20-30,32,34-37H2,1-2H3,(H,44,45)/b13-11-,19-17-,33-31-/t38-,39+/m0/s1
InChIKey
PAORHZIRNXNZFL-FSAAWKNQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.5149 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.52218 275.7
[M+Na]+ 753.50412 275.6
[M-H]- 729.50762 265.3
[M+NH4]+ 748.54872 278.5
[M+K]+ 769.47806 278.1
[M+H-H2O]+ 713.51216 264.8
[M+HCOO]- 775.51310 275.7
[M+CH3COO]- 789.52875 278.4
[M+Na-2H]- 751.48957 253.4
[M]+ 730.51435 273.2
[M]- 730.51545 273.2
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.