CID 131821204

Pe-nme2(18:3(6z,9z,12z)/15:0)

Structural Information

Molecular Formula
C40H74NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C40H74NO8P/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3)4)49-40(43)33-31-29-27-25-22-18-16-14-12-10-8-6-2/h13,15,19-20,23-24,38H,5-12,14,16-18,21-22,25-37H2,1-4H3,(H,44,45)/b15-13-,20-19-,24-23-
InChIKey
JUSVPIWYGXPCAO-ALGFGKNXSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.5152 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.52248 281.8
[M+Na]+ 750.50442 285.5
[M+NH4]+ 745.54902 288.4
[M+K]+ 766.47836 285.7
[M-H]- 726.50792 274.2
[M+Na-2H]- 748.48987 282.0
[M]+ 727.51465 281.5
[M]- 727.51575 281.5
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.