CID 53479630

Pe(18:1(11z)/20:0)

Structural Information

Molecular Formula
C43H84NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,41H,3-13,15,17-40,44H2,1-2H3,(H,47,48)/b16-14-/t41-/m1/s1
InChIKey
HPHYBSPOEJMPAN-MITQYPHISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

773.59344 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.60072 288.3
[M+Na]+ 796.58266 290.5
[M-H]- 772.58616 278.0
[M+NH4]+ 791.62726 292.7
[M+K]+ 812.55660 293.4
[M+H-H2O]+ 756.59070 277.9
[M+HCOO]- 818.59164 287.0
[M+CH3COO]- 832.60729 294.9
[M+Na-2H]- 794.56811 265.8
[M]+ 773.59289 285.0
[M]- 773.59399 285.0
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.