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
3
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 288.5
[M+Na]+ 817.55922 292.1
[M-H]- 793.56272 284.4
[M+NH4]+ 812.60382 298.0
[M+K]+ 833.53316 294.3
[M+H-H2O]+ 777.56726 273.5
[M+HCOO]- 839.56820 295.8
[M+CH3COO]- 853.58385 289.8
[M+Na-2H]- 815.54467 268.2
[M]+ 794.56945 286.3
[M]- 794.57055 286.3
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.