CID 131821117

Pe-nme2(18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H82NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C47H82NO8P/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/h7,9,13,15,19,21,23-24,28,30,34,36,45H,5-6,8,10-12,14,16-18,20,22,25-27,29,31-33,35,37-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,21-19-,24-23-,30-28-,36-34-
InChIKey
JNOVKHWANRJHHO-HWTVQNLDSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-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

819.5778 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.58508 299.1
[M+Na]+ 842.56702 303.6
[M+NH4]+ 837.61162 305.5
[M+K]+ 858.54096 304.7
[M-H]- 818.57052 291.5
[M+Na-2H]- 840.55247 298.3
[M]+ 819.57725 299.2
[M]- 819.57835 299.2
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.