CID 131821129

Pe-nme2(18:1(11z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C43H76NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H76NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,14-17,20,22,26,28,41H,5-7,9,11-13,18-19,21,23-25,27,29-40H2,1-4H3,(H,47,48)/b10-8-,16-14-,17-15-,22-20-,28-26-
InChIKey
CQRHIDNYCUWCGG-KVGWZUQWSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

765.5309 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53818 287.7
[M+Na]+ 788.52012 292.1
[M+NH4]+ 783.56472 294.2
[M+K]+ 804.49406 292.6
[M-H]- 764.52362 280.6
[M+Na-2H]- 786.50557 287.8
[M]+ 765.53035 287.8
[M]- 765.53145 287.8
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.