CID 53479348

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

Structural Information

Molecular Formula
C46H83NO8P
SMILES
CCCCCCCCCCCCCCCC(=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/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27-28,44H,6-7,9,11-13,15,17-19,22,25-26,29-43H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,28-27-/t44-/m1/s1
InChIKey
ZEKZKKJDGPLPNX-WSRVZQLPSA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

808.58563 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.59291 291.6
[M+Na]+ 831.57485 295.1
[M-H]- 807.57835 287.2
[M+NH4]+ 826.61945 301.1
[M+K]+ 847.54879 297.6
[M+H-H2O]+ 791.58289 276.5
[M+HCOO]- 853.58383 298.5
[M+CH3COO]- 867.59948 292.5
[M+Na-2H]- 829.56030 270.9
[M]+ 808.58508 289.5
[M]- 808.58618 289.5
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.