CID 52927077

Pg(22:4(7z,10z,13z,16z)/21:0)

Structural Information

Molecular Formula
C49H89O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C49H89O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-48(52)56-44-47(45-58-60(54,55)57-43-46(51)42-50)59-49(53)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,46-47,50-51H,3-10,12,14-16,18,20-22,24,26-27,29,31-45H2,1-2H3,(H,54,55)/b13-11-,19-17-,25-23-,30-28-/t46-,47+/m0/s1
InChIKey
LPDULLXVKLZTKH-PIRQBZBUSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-henicosanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.6193 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.62658 303.9
[M+Na]+ 891.60852 303.4
[M-H]- 867.61202 293.8
[M+NH4]+ 886.65312 309.6
[M+K]+ 907.58246 309.1
[M+H-H2O]+ 851.61656 293.0
[M+HCOO]- 913.61750 299.5
[M+CH3COO]- 927.63315 301.7
[M+Na-2H]- 889.59397 279.4
[M]+ 868.61875 303.3
[M]- 868.61985 303.3
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.