CID 131820401

Pe-nme(20:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C44H82NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H82NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h13,15,19,22,27,29,42,45H,4-12,14,16-18,20-21,23-26,28,30-41H2,1-3H3,(H,48,49)/b15-13-,22-19-,29-27-
InChIKey
IDVCRYYGOWGSGJ-WWFLNIOWSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

783.5778 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.58508 292.6
[M+Na]+ 806.56702 296.0
[M-H]- 782.57052 283.9
[M+NH4]+ 801.61162 298.6
[M+K]+ 822.54096 298.6
[M+H-H2O]+ 766.57506 282.6
[M+HCOO]- 828.57600 293.3
[M+CH3COO]- 842.59165 295.6
[M+Na-2H]- 804.55247 270.5
[M]+ 783.57725 289.9
[M]- 783.57835 289.9
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.