CID 52931240

N-palmitoyl-d-sphingosyl-1-(2-aminoethyl)phosphonate

Structural Information

Molecular Formula
C36H73N2O5P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(CCN)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C36H73N2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-43-44(41,42)32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
InChIKey
LGELCIQGWFLHHI-WSYRTZMQSA-N
Compound name
2-aminoethyl-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.5257 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.53298 261.9
[M+Na]+ 667.51492 266.2
[M-H]- 643.51842 253.2
[M+NH4]+ 662.55952 260.5
[M+K]+ 683.48886 266.0
[M+H-H2O]+ 627.52296 249.5
[M+HCOO]- 689.52390 258.9
[M+CH3COO]- 703.53955 275.3
[M+Na-2H]- 665.50037 241.7
[M]+ 644.52515 253.1
[M]- 644.52625 253.1
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.