CID 52927242

Pg(22:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C50H87O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H87O10P/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/h6,8,12,14,18,20,24,26,30,32,36,38,47-48,51-52H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-/t47-,48+/m0/s1
InChIKey
LJBFIAYXROSUIG-KANQOGMWSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

878.6037 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.61098 303.0
[M+Na]+ 901.59292 303.7
[M-H]- 877.59642 294.3
[M+NH4]+ 896.63752 309.4
[M+K]+ 917.56686 308.8
[M+H-H2O]+ 861.60096 292.2
[M+HCOO]- 923.60190 300.1
[M+CH3COO]- 937.61755 302.1
[M+Na-2H]- 899.57837 279.2
[M]+ 878.60315 302.3
[M]- 878.60425 302.3
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

patents stripe