CID 91666434

N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C47H88NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/b17-15-,22-21-/t44-/m1/s1
InChIKey
CWPRYKPQPOWVHW-CKEWFYKPSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.6197 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.62698 305.2
[M+Na]+ 864.60892 308.0
[M+NH4]+ 859.65352 311.4
[M+K]+ 880.58286 309.8
[M-H]- 840.61242 296.0
[M+Na-2H]- 862.59437 303.2
[M]+ 841.61915 304.5
[M]- 841.62025 304.5
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.