CID 53479863

Pe(22:1(13z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C45H80NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,28,30,43H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,19-17-,23-18-,30-28-/t43-/m1/s1
InChIKey
IZWPZNGYCMMGHU-IYGLDYEKSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

793.56213 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.56941 286.9
[M+Na]+ 816.55135 291.5
[M+NH4]+ 811.59595 291.6
[M+K]+ 832.52529 292.4
[M-H]- 792.55485 278.4
[M+Na-2H]- 814.53680 286.5
[M]+ 793.56158 286.4
[M]- 793.56268 286.4
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.