CID 52923334

Pc(20:5(5z,8z,11z,14z,17z)/14:0)

Structural Information

Molecular Formula
C42H75NO8P
SMILES
CCCCCCCCCCCCCC(=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/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,26,28,40H,6-7,9,11-13,15,17-18,21,24-25,27,29-39H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,28-26-/t40-/m1/s1
InChIKey
XPDQYCCTMSTPPT-QMPAUMMDSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

752.523 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.53028 277.8
[M+Na]+ 775.51222 281.1
[M+NH4]+ 770.55682 254.3
[M+K]+ 791.48616 288.1
[M-H]- 751.51572 272.8
[M+Na-2H]- 773.49767 266.8
[M]+ 752.52245 278.5
[M]- 752.52355 278.5
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.