CID 52931210

Sm(d18:2/23:0)

Structural Information

Molecular Formula
C46H92N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h11,13,37,39,44-45,49H,6-10,12,14-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b13-11-,39-37+/t44-,45+/m0/s1
InChIKey
JBDGKEXQKCCQFK-JWQIMADESA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(tricosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
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 298.0
[M+Na]+ 822.65852 299.9
[M-H]- 798.66202 290.6
[M+NH4]+ 817.70312 301.3
[M+K]+ 838.63246 303.5
[M+H-H2O]+ 782.66656 280.1
[M+HCOO]- 844.66750 298.2
[M+CH3COO]- 858.68315 297.8
[M+Na-2H]- 820.64397 274.7
[M]+ 799.66875 291.9
[M]- 799.66985 291.9
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.