CID 131821039

Pe-nme2(15:0/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H76NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H76NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3)4)38-48-41(44)34-32-30-28-26-24-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,40H,5-6,8,10-12,14,16-18,21,24-39H2,1-4H3,(H,46,47)/b9-7-,15-13-,20-19-,23-22-
InChIKey
FIHAYSQZVJSSFG-JJGVKMCQSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

753.5309 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.53818 286.3
[M+Na]+ 776.52012 292.3
[M-H]- 752.52362 281.3
[M+NH4]+ 771.56472 296.7
[M+K]+ 792.49406 294.0
[M+H-H2O]+ 736.52816 278.4
[M+HCOO]- 798.52910 287.9
[M+CH3COO]- 812.54475 291.8
[M+Na-2H]- 774.50557 266.9
[M]+ 753.53035 284.9
[M]- 753.53145 284.9
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.