CID 52923350

Pc(20:5(5z,8z,11z,14z,17z)/17:2(9z,12z))

Structural Information

Molecular Formula
C45H77NO8P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/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/C45H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24,26,29,31,43H,6-7,9,11-12,17-18,23,25,27-28,30,32-42H2,1-5H3/p+1/b10-8-,15-13-,16-14-,21-19-,22-20-,26-24-,31-29-/t43-/m1/s1
InChIKey
XWRQWPHGPNINIP-OZLSVUOZSA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.5387 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.54598 284.9
[M+Na]+ 813.52792 289.8
[M-H]- 789.53142 282.5
[M+NH4]+ 808.57252 295.1
[M+K]+ 829.50186 291.0
[M+H-H2O]+ 773.53596 270.1
[M+HCOO]- 835.53690 293.9
[M+CH3COO]- 849.55255 287.0
[M+Na-2H]- 811.51337 265.6
[M]+ 790.53815 282.4
[M]- 790.53925 282.4
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.