CID 131821115

Pe-nme2(18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H84NO8P
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\CCCCC
InChI
InChI=1S/C47H84NO8P/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/h13,15,19,21,23-24,28,30,34,36,45H,5-12,14,16-18,20,22,25-27,29,31-33,35,37-44H2,1-4H3,(H,51,52)/b15-13-,21-19-,24-23-,30-28-,36-34-
InChIKey
WKBKGGSYBRSOJU-UEDQUPLBSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-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

821.59344 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.60072 300.3
[M+Na]+ 844.58266 306.0
[M-H]- 820.58616 294.2
[M+NH4]+ 839.62726 310.9
[M+K]+ 860.55660 309.4
[M+H-H2O]+ 804.59070 292.0
[M+HCOO]- 866.59164 300.8
[M+CH3COO]- 880.60729 303.7
[M+Na-2H]- 842.56811 279.4
[M]+ 821.59289 299.2
[M]- 821.59399 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.