CID 53479366

Gpcho(22:5n3/20:0)

Structural Information

Molecular Formula
C50H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,30,32,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,31,33-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-25-,32-30-/t48-/m1/s1
InChIKey
PQDSIRFYBHSCGS-AJYQGTBASA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

864.64825 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.655526 303.8
[M+Na]+ 887.637468 306.5
[M-H]- 863.640974 297.9
[M+NH4]+ 882.682073 313.2
[M+K]+ 903.611408 310.8
[M+H-H2O]+ 847.645510 288.4
[M+HCOO]- 909.646451 309.2
[M+CH3COO]- 923.662101 302.9
[M+Na-2H]- 885.622916 281.6
[M]+ 864.64770142 302.2
[M]- 864.64879858 302.2
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.