CID 52927108

Pg(22:6(4z,7z,10z,13z,16z,19z)/22:1(11z))

Structural Information

Molecular Formula
C50H85O10P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C50H85O10P/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/h5,7,11,13,17,19,22-25,29,31,35,37,47-48,51-52H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,37-35-/t47-,48+/m0/s1
InChIKey
KWSMYIGRXLMRKS-VMENMTOESA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

876.588 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.59528 301.3
[M+Na]+ 899.57722 302.5
[M-H]- 875.58072 293.3
[M+NH4]+ 894.62182 307.9
[M+K]+ 915.55116 307.1
[M+H-H2O]+ 859.58526 290.5
[M+HCOO]- 921.58620 299.1
[M+CH3COO]- 935.60185 301.0
[M+Na-2H]- 897.56267 277.9
[M]+ 876.58745 300.3
[M]- 876.58855 300.3
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.