CID 52923837

Pc(o-20:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C46H89NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,25,45H,6-8,10,12-14,16,18-20,22-24,26-44H2,1-5H3/p+1/b11-9-,17-15-,25-21-/t45-/m1/s1
InChIKey
APWUUZRAVVATRC-GBRUYZQDSA-O
Compound name
2-[hydroxy-[(2R)-3-icosoxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

798.6377 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.64498 295.2
[M+Na]+ 821.62692 296.8
[M+NH4]+ 816.67152 269.2
[M+K]+ 837.60086 301.9
[M-H]- 797.63042 288.8
[M+Na-2H]- 819.61237 281.7
[M]+ 798.63715 294.6
[M]- 798.63825 294.6
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.