CID 131821667

Pe-nme2(22:5(7z,10z,13z,16z,19z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C47H76NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-21,23-25,27,29-30,32,45H,5-6,11-12,17-18,22,26,28,31,33-44H2,1-4H3,(H,51,52)/b9-7-,10-8-,15-13-,16-14-,21-19-,24-23-,25-20-,29-27-,32-30-
InChIKey
VCQRWZWRPTXRHG-ABCGMIJVSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

813.5309 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.53818 293.0
[M+Na]+ 836.52012 298.9
[M+NH4]+ 831.56472 299.5
[M+K]+ 852.49406 299.5
[M-H]- 812.52362 287.8
[M+Na-2H]- 834.50557 293.5
[M]+ 813.53035 294.0
[M]- 813.53145 294.0
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.