CID 131820312

Pe-nme(18:3(6z,9z,12z)/18:1(11z))

Structural Information

Molecular Formula
C42H76NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChI
InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14-15,17-18,20,24,26,40,43H,4-11,13,16,19,21-23,25,27-39H2,1-3H3,(H,46,47)/b14-12-,17-15-,20-18-,26-24-
InChIKey
NSKDTJMQIFDAQA-UOXNQSSTSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

753.5309 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.53818 283.8
[M+Na]+ 776.52012 288.0
[M+NH4]+ 771.56472 288.8
[M+K]+ 792.49406 288.3
[M-H]- 752.52362 275.4
[M+Na-2H]- 774.50557 283.6
[M]+ 753.53035 283.2
[M]- 753.53145 283.2
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.