CID 52927048

Pg(22:2(13z,16z)/22:1(11z))

Structural Information

Molecular Formula
C50H93O10P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C50H93O10P/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/h11,13,17,19,22,24,47-48,51-52H,3-10,12,14-16,18,20-21,23,25-46H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-/t47-,48+/m0/s1
InChIKey
ZGYCEEAAROXNFP-PYVCFJDVSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.65063 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.65791 309.0
[M+Na]+ 907.63985 307.7
[M-H]- 883.64335 297.7
[M+NH4]+ 902.68445 314.3
[M+K]+ 923.61379 314.3
[M+H-H2O]+ 867.64789 297.9
[M+HCOO]- 929.64883 303.4
[M+CH3COO]- 943.66448 305.2
[M+Na-2H]- 905.62530 283.6
[M]+ 884.65008 308.8
[M]- 884.65118 308.8
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.