CID 52924832

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

Structural Information

Molecular Formula
C49H82NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,47H,3-10,15-16,21-22,27-28,33-46,50H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-/m1/s1
InChIKey
LTWUNPPGHIBYFN-FMCAZBRPSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]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
4
Annotation Hits

0
References

0
Patents

843.5778 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.58508 293.5
[M+Na]+ 866.56702 299.0
[M-H]- 842.57052 286.7
[M+NH4]+ 861.61162 300.0
[M+K]+ 882.54096 301.0
[M+H-H2O]+ 826.57506 282.9
[M+HCOO]- 888.57600 295.9
[M+CH3COO]- 902.59165 302.6
[M+Na-2H]- 864.55247 272.2
[M]+ 843.57725 289.5
[M]- 843.57835 289.5
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.