CID 172408117

Ex-a10054

Structural Information

Molecular Formula
C50H75O10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO)O)CO
InChI
InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-61(55,56)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48-/m0/s1
InChIKey
FMHFZIDTIQEZJJ-VNPMZRKCSA-N
Compound name
[(2S)-1-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.50977 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.51705 293.8
[M+Na]+ 889.49899 298.1
[M-H]- 865.50249 290.1
[M+NH4]+ 884.54359 302.2
[M+K]+ 905.47293 300.3
[M+H-H2O]+ 849.50703 283.3
[M+HCOO]- 911.50797 295.9
[M+CH3COO]- 925.52362 295.5
[M+Na-2H]- 887.48444 272.9
[M]+ 866.50922 291.8
[M]- 866.51032 291.8
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.