CID 52924436

Pe(18:3(9z,12z,15z)/22:2(13z,16z))

Structural Information

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

2D Structure

compound 2d structure
4
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 286.5
[M+Na]+ 816.55135 290.8
[M-H]- 792.55485 278.7
[M+NH4]+ 811.59595 292.1
[M+K]+ 832.52529 292.6
[M+H-H2O]+ 776.55939 276.1
[M+HCOO]- 838.56033 287.9
[M+CH3COO]- 852.57598 295.5
[M+Na-2H]- 814.53680 265.2
[M]+ 793.56158 282.6
[M]- 793.56268 282.6
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.