CID 52924482

Pe(19:0/20:0)

Structural Information

Molecular Formula
C44H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1
InChIKey
NULXOHIDSIBURG-HUESYALOSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.62476 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.63204 293.8
[M+Na]+ 812.61398 295.2
[M-H]- 788.61748 282.2
[M+NH4]+ 807.65858 297.8
[M+K]+ 828.58792 298.9
[M+H-H2O]+ 772.62202 283.2
[M+HCOO]- 834.62296 291.2
[M+CH3COO]- 848.63861 298.7
[M+Na-2H]- 810.59943 270.3
[M]+ 789.62421 290.7
[M]- 789.62531 290.7
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.