CID 52931166

N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine

Structural Information

Molecular Formula
C41H84N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1
InChIKey
CYAOJEYKBPRRNW-YJFXYUILSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

731.6067 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.61398 285.0
[M+Na]+ 754.59592 287.3
[M-H]- 730.59942 278.7
[M+NH4]+ 749.64052 288.1
[M+K]+ 770.56986 289.2
[M+H-H2O]+ 714.60396 267.5
[M+HCOO]- 776.60490 286.3
[M+CH3COO]- 790.62055 285.9
[M+Na-2H]- 752.58137 263.2
[M]+ 731.60615 278.8
[M]- 731.60725 278.8
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.