CID 52922856

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

Structural Information

Molecular Formula
C46H87NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/p+1/b11-9-,17-15-,24-21-/t44-/m1/s1
InChIKey
CFHMUBPSPSTZCR-LITWNLNFSA-O
Compound name
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

812.61694 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.62422 294.2
[M+Na]+ 835.60616 296.3
[M+NH4]+ 830.65076 271.6
[M+K]+ 851.58010 301.9
[M-H]- 811.60966 288.4
[M+Na-2H]- 833.59161 281.2
[M]+ 812.61639 294.1
[M]- 812.61749 294.1
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.