CID 131821089

Pe-nme2(16:1(9z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H78NO8P
SMILES
CCCCCC/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\CCCCC
InChI
InChI=1S/C45H78NO8P/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/h13,15-16,18-20,22-23,26,28,32,34,43H,5-12,14,17,21,24-25,27,29-31,33,35-42H2,1-4H3,(H,49,50)/b15-13-,18-16-,20-19-,23-22-,28-26-,34-32-
InChIKey
IPXAUNQMMBEVCC-JTJQIXGFSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

791.5465 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.55378 292.4
[M+Na]+ 814.53572 297.0
[M+NH4]+ 809.58032 298.8
[M+K]+ 830.50966 297.8
[M-H]- 790.53922 285.4
[M+Na-2H]- 812.52117 292.3
[M]+ 791.54595 292.6
[M]- 791.54705 292.6
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.