CID 86289615

N-hexadecanoylphytosphingosine-1-phosphocholine

Structural Information

Molecular Formula
C39H82N2O7P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/p+1/t36-,37+,39-/m0/s1
InChIKey
AEPRVLRKSXEZQJ-UIJXAYEMSA-O
Compound name
2-[[(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

721.58594 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.59322 282.7
[M+Na]+ 744.57516 284.1
[M+NH4]+ 739.61976 253.1
[M+K]+ 760.54910 288.1
[M-H]- 720.57866 239.6
[M+Na-2H]- 742.56061 269.7
[M]+ 721.58539 281.9
[M]- 721.58649 281.9
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.