CID 131821025

Pe-nme2(14:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C43H72NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H72NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-16-14-12-10-8-6-2/h7,9,12-15,18-19,21-22,24,26,30,32,41H,5-6,8,10-11,16-17,20,23,25,27-29,31,33-40H2,1-4H3,(H,47,48)/b9-7-,14-12-,15-13-,19-18-,22-21-,26-24-,32-30-
InChIKey
XHEJXHXFTIWNNO-YWGMWROISA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

761.4996 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.50688 284.7
[M+Na]+ 784.48882 292.3
[M-H]- 760.49232 281.8
[M+NH4]+ 779.53342 296.1
[M+K]+ 800.46276 293.1
[M+H-H2O]+ 744.49686 276.9
[M+HCOO]- 806.49780 288.4
[M+CH3COO]- 820.51345 290.8
[M+Na-2H]- 782.47427 266.3
[M]+ 761.49905 282.8
[M]- 761.50015 282.8
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.