CID 52931208

Sm(d17:1/24:1)

Structural Information

Molecular Formula
C46H92N2O6P
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b21-20-,39-37+/t44-,45+/m0/s1
InChIKey
POQOEIGODOXWFL-HIMVLHDZSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

799.6693 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.67658 300.3
[M+Na]+ 822.65852 301.0
[M+NH4]+ 817.70312 269.8
[M+K]+ 838.63246 305.2
[M-H]- 798.66202 254.4
[M+Na-2H]- 820.64397 285.7
[M]+ 799.66875 299.2
[M]- 799.66985 299.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.