CID 52924156

Pe(14:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C41H68NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t39-/m1/s1
InChIKey
OTZUTPFGNYUSNH-FVGNAHSGSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

733.46826 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.47554 269.3
[M+Na]+ 756.45748 275.2
[M+NH4]+ 751.50208 274.1
[M+K]+ 772.43142 275.1
[M-H]- 732.46098 263.8
[M+Na-2H]- 754.44293 271.1
[M]+ 733.46771 269.7
[M]- 733.46881 269.7
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.