CID 53479394

Gpcho(22:5n3/22:6n3)

Structural Information

Molecular Formula
C52H83NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,39,41,50H,6-7,12-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,41-39-/t50-/m1/s1
InChIKey
LIYXTHCSSCAYRI-VYKHTVRDSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

880.58563 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.592906 299.9
[M+Na]+ 903.574848 305.9
[M-H]- 879.578354 298.2
[M+NH4]+ 898.619453 311.3
[M+K]+ 919.548788 308.2
[M+H-H2O]+ 863.582890 284.7
[M+HCOO]- 925.583831 309.4
[M+CH3COO]- 939.599481 300.0
[M+Na-2H]- 901.560296 279.9
[M]+ 880.58508142 297.4
[M]- 880.58617858 297.4
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.