CID 52926881

Pg(20:3(8z,11z,14z)/22:1(11z))

Structural Information

Molecular Formula
C48H87O10P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C48H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,45-46,49-50H,3-11,13,15-17,19,23-24,26,28-44H2,1-2H3,(H,53,54)/b14-12-,20-18-,22-21-,27-25-/t45-,46+/m0/s1
InChIKey
MZOYLTJSIDNASW-YMTAGQFLSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.6037 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.61098 300.8
[M+Na]+ 877.59292 300.6
[M-H]- 853.59642 291.2
[M+NH4]+ 872.63752 306.5
[M+K]+ 893.56686 305.8
[M+H-H2O]+ 837.60096 290.0
[M+HCOO]- 899.60190 296.9
[M+CH3COO]- 913.61755 299.1
[M+Na-2H]- 875.57837 276.7
[M]+ 854.60315 300.1
[M]- 854.60425 300.1
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.