CID 52927081

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

Structural Information

Molecular Formula
C50H83O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H83O10P/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/h11-14,17-20,23-26,29-32,47-48,51-52H,3-10,15-16,21-22,27-28,33-46H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-,48+/m0/s1
InChIKey
GQYCBLIJJQEKHZ-ZUQVIBGYSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.5724 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.57968 299.6
[M+Na]+ 897.56162 301.4
[M-H]- 873.56512 292.5
[M+NH4]+ 892.60622 306.6
[M+K]+ 913.53556 305.6
[M+H-H2O]+ 857.56966 288.9
[M+HCOO]- 919.57060 298.3
[M+CH3COO]- 933.58625 299.9
[M+Na-2H]- 895.54707 276.7
[M]+ 874.57185 298.4
[M]- 874.57295 298.4
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.