CID 131821342

Pe-nme2(20:1(11z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H86NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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/C49H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26,30,32,47H,5-6,8,10-12,14,16-18,23,25,27-29,31,33-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,32-30-
InChIKey
KHJIKTYRKSNURL-ACZFTQRWSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-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

847.60913 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.61641 304.7
[M+Na]+ 870.59835 310.7
[M-H]- 846.60185 298.7
[M+NH4]+ 865.64295 315.7
[M+K]+ 886.57229 314.4
[M+H-H2O]+ 830.60639 296.3
[M+HCOO]- 892.60733 305.3
[M+CH3COO]- 906.62298 307.7
[M+Na-2H]- 868.58380 283.6
[M]+ 847.60858 303.8
[M]- 847.60968 303.8
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.