CID 52927038

Pg(22:2(13z,16z)/19:0)

Structural Information

Molecular Formula
C47H89O10P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44-45,48-49H,3-10,12,14-16,18,20-43H2,1-2H3,(H,52,53)/b13-11-,19-17-/t44-,45+/m0/s1
InChIKey
OTONGCMNASIXBE-NQTRGSPBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.6193 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.62658 302.0
[M+Na]+ 867.60852 300.6
[M-H]- 843.61202 291.0
[M+NH4]+ 862.65312 307.0
[M+K]+ 883.58246 306.4
[M+H-H2O]+ 827.61656 291.1
[M+HCOO]- 889.61750 296.7
[M+CH3COO]- 903.63315 298.8
[M+Na-2H]- 865.59397 277.1
[M]+ 844.61875 301.5
[M]- 844.61985 301.5
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.