CID 52922157

Pc(12:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C42H77NO8P
SMILES
CCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h14,16,18-19,21-22,24-25,40H,6-13,15,17,20,23,26-39H2,1-5H3/p+1/b16-14-,19-18-,22-21-,25-24-/t40-/m1/s1
InChIKey
YOKRROJLYKOJNI-SRHQVDMPSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.5387 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.54598 280.9
[M+Na]+ 777.52792 284.5
[M-H]- 753.53142 277.1
[M+NH4]+ 772.57252 290.1
[M+K]+ 793.50186 285.8
[M+H-H2O]+ 737.53596 266.2
[M+HCOO]- 799.53690 288.5
[M+CH3COO]- 813.55255 283.3
[M+Na-2H]- 775.51337 261.2
[M]+ 754.53815 278.7
[M]- 754.53925 278.7
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.