CID 5313610

Pc(20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C50H89NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C50H88NO8P/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/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37-/t48-/m1/s1
InChIKey
WAFWSBFKIPCFOF-ZDAJSWCOSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

862.63257 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.63985 300.0
[M+Na]+ 885.62179 302.2
[M+NH4]+ 880.66639 278.5
[M+K]+ 901.59573 308.8
[M-H]- 861.62529 262.8
[M+Na-2H]- 883.60724 286.8
[M]+ 862.63202 300.1
[M]- 862.63312 300.1
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

patents stripe