CID 52922928

Pc(38:9)

Structural Information

Molecular Formula
C46H75NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H74NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33,44H,6-7,12-13,18-19,23,26,29,32,34-43H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1
InChIKey
JKQQGFLBFJQGQB-GPAMVBDASA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

800.523 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.530276 284.8
[M+Na]+ 823.512218 290.8
[M-H]- 799.515724 283.7
[M+NH4]+ 818.556823 295.7
[M+K]+ 839.486158 291.4
[M+H-H2O]+ 783.520260 270.0
[M+HCOO]- 845.521201 295.0
[M+CH3COO]- 859.536851 286.8
[M+Na-2H]- 821.497666 266.1
[M]+ 800.52245142 282.0
[M]- 800.52354858 282.0
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.