CID 52927044

Pg(22:2(13z,16z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C48H83O10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,45-46,49-50H,3-10,15-16,21-25,27,29-31,33,35-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t45-,46+/m0/s1
InChIKey
JTXRANGKOAOCJX-LZJZFRJCSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.5724 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.57968 297.0
[M+Na]+ 873.56162 298.0
[M-H]- 849.56512 289.0
[M+NH4]+ 868.60622 303.4
[M+K]+ 889.53556 302.3
[M+H-H2O]+ 833.56966 286.4
[M+HCOO]- 895.57060 294.8
[M+CH3COO]- 909.58625 297.0
[M+Na-2H]- 871.54707 273.9
[M]+ 850.57185 295.9
[M]- 850.57295 295.9
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.