CID 131821144

Pe-nme2(18:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H80NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13,15-16,18-19,21,23-24,28,30,34,36,45H,5-6,8,10-12,14,17,20,22,25-27,29,31-33,35,37-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,18-16-,21-19-,24-23-,30-28-,36-34-
InChIKey
NASXKDYQPRIKBD-XADXLIIGSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-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

817.56213 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.56941 297.1
[M+Na]+ 840.55135 304.0
[M-H]- 816.55485 292.7
[M+NH4]+ 835.59595 308.4
[M+K]+ 856.52529 306.5
[M+H-H2O]+ 800.55939 288.9
[M+HCOO]- 862.56033 299.3
[M+CH3COO]- 876.57598 301.4
[M+Na-2H]- 838.53680 277.2
[M]+ 817.56158 295.7
[M]- 817.56268 295.7
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.