CID 131821100

Pe-nme2(18:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C43H80NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,26,28,41H,5-13,15,17-19,21,23-25,27,29-40H2,1-4H3,(H,47,48)/b16-14-,22-20-,28-26-
InChIKey
CUWIETLGODEUHX-FAIHNACJSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

769.56213 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.56941 291.9
[M+Na]+ 792.55135 295.3
[M+NH4]+ 787.59595 298.4
[M+K]+ 808.52529 296.1
[M-H]- 768.55485 283.3
[M+Na-2H]- 790.53680 291.1
[M]+ 769.56158 291.4
[M]- 769.56268 291.4
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.