CID 131820750

Pe-nme(22:5(4z,7z,10z,13z,16z)/22:1(13z))

Structural Information

Molecular Formula
C50H88NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChI
InChI=1S/C50H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24,26,30,32,36,38,48,51H,4-11,13,15-17,22-23,25,27-29,31,33-35,37,39-47H2,1-3H3,(H,54,55)/b14-12-,20-18-,21-19-,26-24-,32-30-,38-36-
InChIKey
NGRIFWZLOSNNPX-LGWYEBPZSA-N
Compound name
[1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

861.62476 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.63204 305.4
[M+Na]+ 884.61398 309.6
[M-H]- 860.61748 297.0
[M+NH4]+ 879.65858 312.3
[M+K]+ 900.58792 313.3
[M+H-H2O]+ 844.62202 295.1
[M+HCOO]- 906.62296 306.4
[M+CH3COO]- 920.63861 307.8
[M+Na-2H]- 882.59943 282.6
[M]+ 861.62421 302.9
[M]- 861.62531 302.9
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.