CID 52924232

Pe(16:1(9z)/20:0)

Structural Information

Molecular Formula
C41H80NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38,42H2,1-2H3,(H,45,46)/b16-14-/t39-/m1/s1
InChIKey
DWDUPRRUGYDGQF-QRMPNUHKSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

745.56213 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.56941 281.9
[M+Na]+ 768.55135 285.0
[M+NH4]+ 763.59595 286.8
[M+K]+ 784.52529 285.6
[M-H]- 744.55485 271.7
[M+Na-2H]- 766.53680 281.1
[M]+ 745.56158 280.5
[M]- 745.56268 280.5
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.