CID 131820992

Pe-nme2(14:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H70NO8P
SMILES
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22,24,37H,5-6,8,10-12,14,16-17,20-21,23,25-36H2,1-4H3,(H,43,44)/b9-7-,15-13-,19-18-,24-22-
InChIKey
MUBOHUDGXAWKBD-OQKLRNCQSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.4839 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.49118 276.6
[M+Na]+ 734.47312 283.1
[M-H]- 710.47662 272.8
[M+NH4]+ 729.51772 287.1
[M+K]+ 750.44706 283.6
[M+H-H2O]+ 694.48116 269.0
[M+HCOO]- 756.48210 279.4
[M+CH3COO]- 770.49775 283.8
[M+Na-2H]- 732.45857 258.4
[M]+ 711.48335 274.9
[M]- 711.48445 274.9
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.