CID 131821900

Pa(18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C43H75O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1
InChIKey
MLSJECGEIMMVGZ-NLGFXGKHSA-N
Compound name
[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.51996 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.52724 279.2
[M+Na]+ 773.50918 281.4
[M+NH4]+ 768.55378 282.9
[M+K]+ 789.48312 282.4
[M-H]- 749.51268 269.1
[M+Na-2H]- 771.49463 278.4
[M]+ 750.51941 277.6
[M]- 750.52051 277.6
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.