CID 131820741

Pe-nme(22:5(4z,7z,10z,13z,16z)/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C46H76NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H76NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-20,22-24,26,28,32,34,44,47H,4-6,8,10-11,16-17,21,25,27,29-31,33,35-43H2,1-3H3,(H,50,51)/b9-7-,14-12-,15-13-,20-18-,23-22-,24-19-,28-26-,34-32-
InChIKey
QUPPLLFKCKZPJC-ZPJZTZGUSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.5309 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.53818 290.1
[M+Na]+ 824.52012 296.2
[M-H]- 800.52362 284.9
[M+NH4]+ 819.56472 297.8
[M+K]+ 840.49406 297.3
[M+H-H2O]+ 784.52816 280.2
[M+HCOO]- 846.52910 294.3
[M+CH3COO]- 860.54475 295.0
[M+Na-2H]- 822.50557 269.8
[M]+ 801.53035 286.7
[M]- 801.53145 286.7
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.