CID 131821696

Pe-nme2(22:6(4z,7z,10z,13z,16z,19z)/20:1(11z))

Structural Information

Molecular Formula
C49H84NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C49H84NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26,29,31,35,37,47H,5-6,8,10-12,14,16-18,23,25,27-28,30,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,31-29-,37-35-
InChIKey
LDZYIMAFTMRDDR-YTIIJPPNSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (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

845.59344 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.60072 303.8
[M+Na]+ 868.58266 308.5
[M+NH4]+ 863.62726 310.2
[M+K]+ 884.55660 309.8
[M-H]- 844.58616 296.3
[M+Na-2H]- 866.56811 302.8
[M]+ 845.59289 304.0
[M]- 845.59399 304.0
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.