CID 131821468

Pe-nme2(20:4(8z,11z,14z,17z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C45H76NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C45H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28,30,43H,5-6,8,10-12,17-18,22,26-27,29,31-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,16-14-,21-19-,23-20-,25-24-,30-28-
InChIKey
KAVGXSYBUYIWDE-XKQTUCJHSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

789.5309 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.53818 291.0
[M+Na]+ 812.52012 298.2
[M-H]- 788.52362 287.3
[M+NH4]+ 807.56472 302.3
[M+K]+ 828.49406 299.8
[M+H-H2O]+ 772.52816 283.0
[M+HCOO]- 834.52910 293.9
[M+CH3COO]- 848.54475 296.1
[M+Na-2H]- 810.50557 271.8
[M]+ 789.53035 289.3
[M]- 789.53145 289.3
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.