CID 52924778

Pe(22:2(13z,16z)/16:0)

Structural Information

Molecular Formula
C43H82NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,41H,3-10,12,14-16,19-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-/t41-/m1/s1
InChIKey
XNZHFYSLNIZKJP-PYPPRJKTSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

771.5778 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.58508 286.2
[M+Na]+ 794.56702 289.0
[M-H]- 770.57052 276.6
[M+NH4]+ 789.61162 290.8
[M+K]+ 810.54096 291.4
[M+H-H2O]+ 754.57506 275.8
[M+HCOO]- 816.57600 285.7
[M+CH3COO]- 830.59165 293.8
[M+Na-2H]- 792.55247 264.1
[M]+ 771.57725 282.7
[M]- 771.57835 282.7
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.