CID 53479312

Gpcho(22:5n6/20:4n3)

Structural Information

Molecular Formula
C50H83NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H82NO8P/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/h9,11,14-17,20-23,25,27,29-32,36,38,48H,6-8,10,12-13,18-19,24,26,28,33-35,37,39-47H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,38-36-/t48-/m1/s1
InChIKey
RYATWLUBPYLXTQ-IZDPVKFCSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

856.58563 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.59291 296.9
[M+Na]+ 879.57485 302.1
[M-H]- 855.57835 294.3
[M+NH4]+ 874.61945 307.7
[M+K]+ 895.54879 304.4
[M+H-H2O]+ 839.58289 281.7
[M+HCOO]- 901.58383 305.6
[M+CH3COO]- 915.59948 297.5
[M+Na-2H]- 877.56030 276.7
[M]+ 856.58508 294.5
[M]- 856.58618 294.5
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.