CID 53480914

1-(1-enyl-oleoyl)-2-adrenoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C45H80NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22-23,26,28,37,40,44H,3-10,12,14-16,21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,20-18-,23-22-,28-26-,40-37-/t44-/m1/s1
InChIKey
PQEYJXRJLFZSPT-ZGMVDJDGSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

777.56726 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.57454 284.0
[M+Na]+ 800.55648 289.0
[M+NH4]+ 795.60108 287.3
[M+K]+ 816.53042 289.4
[M-H]- 776.55998 273.9
[M+Na-2H]- 798.54193 283.3
[M]+ 777.56671 282.9
[M]- 777.56781 282.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.