CID 131820355

Pe-nme(18:3(9z,12z,15z)/22:1(13z))

Structural Information

Molecular Formula
C46H84NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC
InChI
InChI=1S/C46H84NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-20,24,44,47H,4-6,8,10-12,14,16-17,21-23,25-43H2,1-3H3,(H,50,51)/b9-7-,15-13-,20-18-,24-19-
InChIKey
HSZOOSDHMLAEFY-OBTZBYOCSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

809.59344 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.60072 297.0
[M+Na]+ 832.58266 300.8
[M+NH4]+ 827.62726 301.9
[M+K]+ 848.55660 301.8
[M-H]- 808.58616 287.2
[M+Na-2H]- 830.56811 295.5
[M]+ 809.59289 296.1
[M]- 809.59399 296.1
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.