CID 131821704

Pe-nme2(22:6(4z,7z,10z,13z,16z,19z)/22:2(13z,16z))

Structural Information

Molecular Formula
C51H86NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C51H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25,27,31,33,37,39,49H,5-6,8,10-12,17-18,23-24,26,28-30,32,34-36,38,40-48H2,1-4H3,(H,55,56)/b9-7-,15-13-,16-14-,21-19-,22-20-,27-25-,33-31-,39-37-
InChIKey
CMMDVIXCFPLAHZ-ULWKHPNFSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

871.60913 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.61641 308.5
[M+Na]+ 894.59835 313.5
[M+NH4]+ 889.64295 314.8
[M+K]+ 910.57229 315.0
[M-H]- 870.60185 301.1
[M+Na-2H]- 892.58380 307.3
[M]+ 871.60858 308.9
[M]- 871.60968 308.9
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.