CID 165415625

Pg(22:5(7z,10z,13z,16z,19z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H81O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C50H81O10P/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/h5,7,11-14,17-20,23-26,29-32,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-,48+/m0/s1
InChIKey
GARZWMFXPFHLTK-VKVVYKEPSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.55676 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.56404 298.0
[M+Na]+ 895.54598 300.4
[M-H]- 871.54948 291.8
[M+NH4]+ 890.59058 305.3
[M+K]+ 911.51992 304.1
[M+H-H2O]+ 855.55402 287.3
[M+HCOO]- 917.55496 297.6
[M+CH3COO]- 931.57061 298.8
[M+Na-2H]- 893.53143 275.6
[M]+ 872.55621 296.6
[M]- 872.55731 296.6
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.