CID 52924176

Pe(15:0/22:6)

Structural Information

Molecular Formula
C42H72NO8P
SMILES
CCCCCCCCCCCCCCC(=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/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t40-/m1/s1
InChIKey
WIJRNOBSWIZHST-VBSWXDJFSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-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

749.4996 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.50688 274.8
[M+Na]+ 772.48882 280.2
[M+NH4]+ 767.53342 279.6
[M+K]+ 788.46276 280.4
[M-H]- 748.49232 268.2
[M+Na-2H]- 770.47427 275.8
[M]+ 749.49905 274.8
[M]- 749.50015 274.8
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.