CID 52931200

Sm(d18:2/22:1)

Structural Information

Molecular Formula
C45H88N2O6P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h11,13,20-21,36,38,43-44,48H,6-10,12,14-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b13-11-,21-20-,38-36+/t43-,44+/m0/s1
InChIKey
FMJPKVXVBYILLP-FTRJIJDXSA-O
Compound name
2-[[(2S,3R,4E,14Z)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadeca-4,14-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.638 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.64528 292.5
[M+Na]+ 806.62722 295.2
[M-H]- 782.63072 286.3
[M+NH4]+ 801.67182 296.1
[M+K]+ 822.60116 297.9
[M+H-H2O]+ 766.63526 274.7
[M+HCOO]- 828.63620 293.9
[M+CH3COO]- 842.65185 293.7
[M+Na-2H]- 804.61267 270.2
[M]+ 783.63745 286.1
[M]- 783.63855 286.1
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.