CID 53479276

Pc(22:5(4z,7z,10z,13z,16z)/14:0)

Structural Information

Molecular Formula
C44H79NO8P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,30,32,42H,6-13,15,17-18,21,24,26,28-29,31,33-41H2,1-5H3/p+1/b16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1
InChIKey
AJLDCHCYUANNSO-WMUBFXSWSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

780.5543 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.56158 284.0
[M+Na]+ 803.54352 287.0
[M+NH4]+ 798.58812 261.0
[M+K]+ 819.51746 293.8
[M-H]- 779.54702 278.8
[M+Na-2H]- 801.52897 272.4
[M]+ 780.55375 284.5
[M]- 780.55485 284.5
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

patents stripe