CID 52923266

Pc(20:3(8z,11z,14z)/22:2(13z,16z))

Structural Information

Molecular Formula
C50H91NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,28,30,48H,6-13,18-19,24-27,29,31-47H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,30-28-/t48-/m1/s1
InChIKey
UPPLKKOOULIOMN-KTBPUXGBSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

864.64825 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.65553 302.0
[M+Na]+ 887.63747 303.9
[M+NH4]+ 882.68207 280.5
[M+K]+ 903.61141 310.1
[M-H]- 863.64097 264.0
[M+Na-2H]- 885.62292 288.4
[M]+ 864.64770 301.9
[M]- 864.64880 301.9
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.