CID 53478614

Pc(14:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C44H79NO8P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,42H,6-7,9,11-13,15,17-18,21,24,26,28-41H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1
InChIKey
SFEMWZZGMMRGCX-DYPKKMQZSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1
Patents

780.5543 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.56158 285.3
[M+Na]+ 803.54352 289.2
[M-H]- 779.54702 281.7
[M+NH4]+ 798.58812 294.9
[M+K]+ 819.51746 290.9
[M+H-H2O]+ 763.55156 270.5
[M+HCOO]- 825.55250 293.0
[M+CH3COO]- 839.56815 287.2
[M+Na-2H]- 801.52897 265.4
[M]+ 780.55375 283.1
[M]- 780.55485 283.1
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

patents stripe