CID 91666368

N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C55H104NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/b19-16-,26-25-/t52-/m1/s1
InChIKey
FYGZHQXBEOHSAS-WGAYFDSDSA-N
Compound name
[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.7449 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.75218 328.9
[M+Na]+ 976.73412 330.5
[M-H]- 952.73762 318.3
[M+NH4]+ 971.77872 337.3
[M+K]+ 992.70806 338.1
[M+H-H2O]+ 936.74216 318.8
[M+HCOO]- 998.74310 323.0
[M+CH3COO]- 1012.7588 325.2
[M+Na-2H]- 974.71957 303.2
[M]+ 953.74435 329.2
[M]- 953.74545 329.2
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.