CID 53479905

Pe(22:4(7z,10z,13z,16z)/p-16:0)

Structural Information

Molecular Formula
C43H78NO7P
SMILES
CCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,35,38,42H,3-10,12,14-16,18,20,23,25,27-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,38-35-/t42-/m1/s1
InChIKey
CBTPUGMCCOFLJT-LNCIMUPZSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

751.5516 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.55888 279.3
[M+Na]+ 774.54082 283.3
[M-H]- 750.54432 269.2
[M+NH4]+ 769.58542 282.2
[M+K]+ 790.51476 284.4
[M+H-H2O]+ 734.54886 268.3
[M+HCOO]- 796.54980 283.1
[M+CH3COO]- 810.56545 289.2
[M+Na-2H]- 772.52627 258.0
[M]+ 751.55105 274.4
[M]- 751.55215 274.4
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.