CID 53479346

Pc(22:5(7z,10z,13z,16z,19z)/15:0)

Structural Information

Molecular Formula
C45H81NO8P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,43H,6-7,9,11-13,15,17-19,22,25,27,29-42H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,28-26-/t43-/m1/s1
InChIKey
MTMRNVMHOVUXLN-LQYSTYLLSA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

794.57 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.57728 287.1
[M+Na]+ 817.55922 289.9
[M+NH4]+ 812.60382 264.3
[M+K]+ 833.53316 296.6
[M-H]- 793.56272 281.8
[M+Na-2H]- 815.54467 275.1
[M]+ 794.56945 287.5
[M]- 794.57055 287.5
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.