CID 53480024

1-nervonoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C47H90NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h17-19,25,45H,3-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b19-17-,25-18-/t45-/m1/s1
InChIKey
FMOWVDYLHOGBCK-MMXIDJDVSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

827.6404 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.64768 299.2
[M+Na]+ 850.62962 302.2
[M+NH4]+ 845.67422 303.9
[M+K]+ 866.60356 303.9
[M-H]- 826.63312 287.8
[M+Na-2H]- 848.61507 296.9
[M]+ 827.63985 297.7
[M]- 827.64095 297.7
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.