CID 53480616

Pg(18:1(11z)/18:0)

Structural Information

Molecular Formula
C42H81O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1
InChIKey
HSJNITDXQQDYMJ-KZUSSCLUSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

776.55676 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.56404 287.7
[M+Na]+ 799.54598 287.5
[M+NH4]+ 794.59058 292.6
[M+K]+ 815.51992 289.5
[M-H]- 775.54948 277.2
[M+Na-2H]- 797.53143 285.8
[M]+ 776.55621 285.7
[M]- 776.55731 285.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.