CID 131821255

Pe-nme2(18:3(9z,12z,15z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H78NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C47H78NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-21,23-25,28,30,34,36,45H,5-7,9,11-12,17-18,22,26-27,29,31-33,35,37-44H2,1-4H3,(H,51,52)/b10-8-,15-13-,16-14-,21-19-,24-23-,25-20-,30-28-,36-34-
InChIKey
JLSWXQHOMWIEGA-SXWFDGDISA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

815.5465 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.55378 295.1
[M+Na]+ 838.53572 300.4
[M+NH4]+ 833.58032 301.5
[M+K]+ 854.50966 301.3
[M-H]- 814.53922 289.0
[M+Na-2H]- 836.52117 295.2
[M]+ 815.54595 295.7
[M]- 815.54705 295.7
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.