CID 52927222

Pg(18:1(9z)/20:0)

Structural Information

Molecular Formula
C44H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H85O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,41-42,45-46H,3-17,19-20,22-40H2,1-2H3,(H,49,50)/b21-18-/t41-,42+/m0/s1
InChIKey
BWUBXTWUHNKXLR-NGJZXVFSSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] icosanoate
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 294.2
[M+Na]+ 827.57722 293.8
[M+NH4]+ 822.62182 299.0
[M+K]+ 843.55116 296.2
[M-H]- 803.58072 283.0
[M+Na-2H]- 825.56267 291.7
[M]+ 804.58745 292.0
[M]- 804.58855 292.0
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.