CID 131821498

Pe-nme2(20:5(5z,8z,11z,14z,17z)/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C45H74NO8P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C45H74NO8P/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/h7-10,13-16,19-21,23-25,29,31,43H,5-6,11-12,17-18,22,26-28,30,32-42H2,1-4H3,(H,49,50)/b9-7-,10-8-,15-13-,16-14-,21-19-,23-20-,25-24-,31-29-
InChIKey
OWBAIZRGSOVNOO-QTTYIJLBSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (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

787.5152 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.52248 288.3
[M+Na]+ 810.50442 293.8
[M+NH4]+ 805.54902 294.7
[M+K]+ 826.47836 294.3
[M-H]- 786.50792 282.9
[M+Na-2H]- 808.48987 289.0
[M]+ 787.51465 289.1
[M]- 787.51575 289.1
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.