CID 131821068

Pe-nme2(16:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H80NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H80NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,43H,5-6,8,10-12,14,16-18,21,24-25,27,29-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,20-19-,23-22-,28-26-
InChIKey
NWMHWQQZOHCWEX-ZOMLDSRTSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

793.56213 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.56941 294.1
[M+Na]+ 816.55135 300.1
[M-H]- 792.55485 288.8
[M+NH4]+ 811.59595 304.7
[M+K]+ 832.52529 302.7
[M+H-H2O]+ 776.55939 286.0
[M+HCOO]- 838.56033 295.4
[M+CH3COO]- 852.57598 298.5
[M+Na-2H]- 814.53680 274.0
[M]+ 793.56158 292.8
[M]- 793.56268 292.8
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.