CID 131821240

Pe-nme2(18:3(9z,12z,15z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C43H74NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C43H74NO8P/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/h7,9,13-16,19-22,26,28,41H,5-6,8,10-12,17-18,23-25,27,29-40H2,1-4H3,(H,47,48)/b9-7-,15-13-,16-14-,21-19-,22-20-,28-26-
InChIKey
LYRNTSZHLBTADV-PXXNEHEDSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

763.5152 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.52248 285.6
[M+Na]+ 786.50442 290.4
[M+NH4]+ 781.54902 292.1
[M+K]+ 802.47836 290.8
[M-H]- 762.50792 279.3
[M+Na-2H]- 784.48987 286.1
[M]+ 763.51465 286.0
[M]- 763.51575 286.0
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.