CID 131821108

Pe-nme2(18:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C45H82NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H82NO8P/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/h13,15,19,21,24,26,30,32,43H,5-12,14,16-18,20,22-23,25,27-29,31,33-42H2,1-4H3,(H,49,50)/b15-13-,21-19-,26-24-,32-30-
InChIKey
MWVUQMNBJZJXCF-NZPWPDRSSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

795.5778 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.58508 295.8
[M+Na]+ 818.56702 301.2
[M-H]- 794.57052 289.6
[M+NH4]+ 813.61162 306.1
[M+K]+ 834.54096 304.2
[M+H-H2O]+ 778.57506 287.6
[M+HCOO]- 840.57600 296.2
[M+CH3COO]- 854.59165 299.7
[M+Na-2H]- 816.55247 275.2
[M]+ 795.57725 294.7
[M]- 795.57835 294.7
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.