CID 52931184

Sm(d16:1/22:0)

Structural Information

Molecular Formula
C43H88N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b36-34+/t41-,42+/m0/s1
InChIKey
XNBRFUCJENKXCT-SVLGDMRNSA-O
Compound name
2-[[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

759.638 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.64528 291.3
[M+Na]+ 782.62722 293.2
[M-H]- 758.63072 284.2
[M+NH4]+ 777.67182 294.4
[M+K]+ 798.60116 296.0
[M+H-H2O]+ 742.63526 273.6
[M+HCOO]- 804.63620 291.8
[M+CH3COO]- 818.65185 291.2
[M+Na-2H]- 780.61267 268.6
[M]+ 759.63745 285.2
[M]- 759.63855 285.2
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.