CID 53481361

Sm(d18:0/18:1(11z))

Structural Information

Molecular Formula
C41H84N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,39-40,44H,6-15,17,19-38H2,1-5H3,(H-,42,45,46,47)/p+1/b18-16-/t39-,40+/m0/s1
InChIKey
HHAUPBIWIXBMEU-MMVRYLQTSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

731.6067 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.61398 287.1
[M+Na]+ 754.59592 288.4
[M+NH4]+ 749.64052 256.5
[M+K]+ 770.56986 292.6
[M-H]- 730.59942 280.4
[M+Na-2H]- 752.58137 273.7
[M]+ 731.60615 286.3
[M]- 731.60725 286.3
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.