CID 9546575

1-eicosanoyl-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C46H89NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,44H,6-14,16,18-20,22-23,25-43H2,1-5H3/p+1/b17-15-,24-21-/t44-/m1/s1
InChIKey
KXXLFCAPKGRXBT-FMJYHZMHSA-O
Compound name
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

814.63257 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.63985 296.3
[M+Na]+ 837.62179 298.0
[M+NH4]+ 832.66639 273.6
[M+K]+ 853.59573 303.2
[M-H]- 813.62529 290.3
[M+Na-2H]- 835.60724 283.0
[M]+ 814.63202 296.0
[M]- 814.63312 296.0
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.