CID 52931236

Sm(d18:2/16:0)

Structural Information

Molecular Formula
C39H78N2O6P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h10,12,30,32,37-38,42H,6-9,11,13-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b12-10-,32-30+/t37-,38+/m0/s1
InChIKey
YLWSJLLZUHSIEA-CKSUKHGVSA-O
Compound name
2-[[(2S,3R,4E,14Z)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,14-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.55975 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.56703 278.5
[M+Na]+ 724.54897 280.5
[M+NH4]+ 719.59357 247.9
[M+K]+ 740.52291 285.4
[M-H]- 700.55247 272.1
[M+Na-2H]- 722.53442 266.1
[M]+ 701.55920 278.1
[M]- 701.56030 278.1
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.