CID 53479990

1-lignoceroyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C45H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C45H90NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h43H,3-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
InChIKey
BENFRFVBMTXSFG-VZUYHUTRSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

803.6404 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.64768 296.9
[M+Na]+ 826.62962 298.1
[M-H]- 802.63312 284.9
[M+NH4]+ 821.67422 300.9
[M+K]+ 842.60356 302.3
[M+H-H2O]+ 786.63766 286.2
[M+HCOO]- 848.63860 294.0
[M+CH3COO]- 862.65425 301.3
[M+Na-2H]- 824.61507 273.0
[M]+ 803.63985 294.0
[M]- 803.64095 294.0
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.