CID 131820130

Pe-nme(14:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C42H70NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H70NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43-3)38-48-41(44)34-32-30-28-26-24-15-13-11-9-7-5-2/h6,8,11-14,17-18,20-21,23,25,29,31,40,43H,4-5,7,9-10,15-16,19,22,24,26-28,30,32-39H2,1-3H3,(H,46,47)/b8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,31-29-
InChIKey
PMTKSVLFITYPNJ-OIUVYQTBSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-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

747.4839 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.49118 279.2
[M+Na]+ 770.47312 285.4
[M-H]- 746.47662 274.7
[M+NH4]+ 765.51772 286.6
[M+K]+ 786.44706 285.3
[M+H-H2O]+ 730.48116 269.7
[M+HCOO]- 792.48210 284.1
[M+CH3COO]- 806.49775 285.5
[M+Na-2H]- 768.45857 259.9
[M]+ 747.48335 275.6
[M]- 747.48445 275.6
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.