CID 9546817

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

Structural Information

Molecular Formula
C43H78NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41H,3-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-/t41-/m1/s1
InChIKey
SQGZFCFLUVPOSZ-IVQYLSTHSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

767.5465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.55378 282.1
[M+Na]+ 790.53572 286.2
[M-H]- 766.53922 274.3
[M+NH4]+ 785.58032 287.5
[M+K]+ 806.50966 287.6
[M+H-H2O]+ 750.54376 271.9
[M+HCOO]- 812.54470 283.4
[M+CH3COO]- 826.56035 291.4
[M+Na-2H]- 788.52117 261.1
[M]+ 767.54595 278.2
[M]- 767.54705 278.2
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.