CID 52927078

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

Structural Information

Molecular Formula
C50H91O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C50H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,47-48,51-52H,3-10,12,14-16,18,20-22,24,26-28,30,32-46H2,1-2H3,(H,55,56)/b13-11-,19-17-,25-23-,31-29-/t47-,48+/m0/s1
InChIKey
HSAHORULDPXHHC-BPCHHQCNSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

882.635 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.64228 306.9
[M+Na]+ 905.62422 306.3
[M-H]- 881.62772 296.4
[M+NH4]+ 900.66882 312.6
[M+K]+ 921.59816 312.3
[M+H-H2O]+ 865.63226 295.9
[M+HCOO]- 927.63320 302.2
[M+CH3COO]- 941.64885 304.2
[M+Na-2H]- 903.60967 282.0
[M]+ 882.63445 306.5
[M]- 882.63555 306.5
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

patents stripe