CID 131821279

Pe-nme2(18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C45H72NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H72NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-21,23-24,26-27,29-30,32,43H,5-6,11-12,17-18,22,25,28,31,33-42H2,1-4H3,(H,49,50)/b9-7-,10-8-,15-13-,16-14-,21-19-,23-20-,26-24-,29-27-,32-30-
InChIKey
IFHZXTQSUVXERZ-CUPQRNOZSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

785.4996 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.50688 288.2
[M+Na]+ 808.48882 296.7
[M-H]- 784.49232 286.3
[M+NH4]+ 803.53342 300.3
[M+K]+ 824.46276 297.3
[M+H-H2O]+ 768.49686 280.3
[M+HCOO]- 830.49780 292.9
[M+CH3COO]- 844.51345 293.7
[M+Na-2H]- 806.47427 270.0
[M]+ 785.49905 286.1
[M]- 785.50015 286.1
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.