CID 52923839

Pc(o-20:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C46H87NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H86NO7P/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/h9,11,15,17,21,25,29,31,45H,6-8,10,12-14,16,18-20,22-24,26-28,30,32-44H2,1-5H3/p+1/b11-9-,17-15-,25-21-,31-29-/t45-/m1/s1
InChIKey
LOQZYNPIYWRRIP-CJJPFGIKSA-O
Compound name
2-[hydroxy-[(2R)-3-icosoxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.622 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.62928 293.8
[M+Na]+ 819.61122 296.0
[M-H]- 795.61472 285.5
[M+NH4]+ 814.65582 300.2
[M+K]+ 835.58516 299.1
[M+H-H2O]+ 779.61926 277.8
[M+HCOO]- 841.62020 301.6
[M+CH3COO]- 855.63585 293.4
[M+Na-2H]- 817.59667 271.7
[M]+ 796.62145 291.1
[M]- 796.62255 291.1
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.