CID 52923328

Pc(42:10)

Structural Information

Molecular Formula
C50H81NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C50H80NO8P/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/h8,10,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,9,11-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1
InChIKey
APEHGLQXFOZAEF-MHNOHXJZSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

854.57 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.577276 295.5
[M+Na]+ 877.559218 301.2
[M-H]- 853.562724 293.7
[M+NH4]+ 872.603823 306.6
[M+K]+ 893.533158 303.1
[M+H-H2O]+ 837.567260 280.3
[M+HCOO]- 899.568201 304.9
[M+CH3COO]- 913.583851 296.1
[M+Na-2H]- 875.544666 275.7
[M]+ 854.56945142 292.8
[M]- 854.57054858 292.8
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.