CID 52927393

Pg(p-18:0/22:1(11z))

Structural Information

Molecular Formula
C46H89O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C46H89O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,44-45,47-48H,3-20,23-36,38,40-43H2,1-2H3,(H,50,51)/b22-21-,39-37-/t44-,45+/m0/s1
InChIKey
SLZABIPRVQDLBG-SVJKRYQFSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.62445 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.63173 297.0
[M+Na]+ 839.61367 295.3
[M-H]- 815.61717 283.5
[M+NH4]+ 834.65827 299.4
[M+K]+ 855.58761 300.7
[M+H-H2O]+ 799.62171 285.5
[M+HCOO]- 861.62265 293.8
[M+CH3COO]- 875.63830 295.2
[M+Na-2H]- 837.59912 271.9
[M]+ 816.62390 295.4
[M]- 816.62500 295.4
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.