CID 52926464

Pg(16:0/22:1(11z))

Structural Information

Molecular Formula
C44H85O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C44H85O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h19-20,41-42,45-46H,3-18,21-40H2,1-2H3,(H,49,50)/b20-19-/t41-,42+/m0/s1
InChIKey
AUERNCRHCUXEIL-NQGRZYFCSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.588 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.59528 294.8
[M+Na]+ 827.57722 293.4
[M-H]- 803.58072 284.1
[M+NH4]+ 822.62182 299.6
[M+K]+ 843.55116 298.4
[M+H-H2O]+ 787.58526 284.2
[M+HCOO]- 849.58620 289.8
[M+CH3COO]- 863.60185 292.2
[M+Na-2H]- 825.56267 270.6
[M]+ 804.58745 294.1
[M]- 804.58855 294.1
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.