CID 52924939

Pe(14:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C39H70NO8P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37H,3-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/b13-11-,17-16-,20-19-,26-24-/t37-/m1/s1
InChIKey
PCNMLNCECLPPIO-CIAQOEIVSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

711.4839 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.49118 269.4
[M+Na]+ 734.47312 274.1
[M-H]- 710.47662 263.0
[M+NH4]+ 729.51772 274.8
[M+K]+ 750.44706 273.9
[M+H-H2O]+ 694.48116 259.5
[M+HCOO]- 756.48210 272.2
[M+CH3COO]- 770.49775 280.7
[M+Na-2H]- 732.45857 249.9
[M]+ 711.48335 265.1
[M]- 711.48445 265.1
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.