CID 52931188

Sm(d18:2/21:0)

Structural Information

Molecular Formula
C44H88N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h11,13,35,37,42-43,47H,6-10,12,14-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b13-11-,37-35+/t42-,43+/m0/s1
InChIKey
SDUGEKJCGFHJRC-IYXZHQORSA-O
Compound name
2-[[(2S,3R,4E,14Z)-2-(henicosanoylamino)-3-hydroxyoctadeca-4,14-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.638 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.64528 291.9
[M+Na]+ 794.62722 294.1
[M-H]- 770.63072 285.2
[M+NH4]+ 789.67182 295.2
[M+K]+ 810.60116 296.9
[M+H-H2O]+ 754.63526 274.1
[M+HCOO]- 816.63620 292.8
[M+CH3COO]- 830.65185 292.5
[M+Na-2H]- 792.61267 269.4
[M]+ 771.63745 285.6
[M]- 771.63855 285.6
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.