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 279.6
[M+Na]+ 744.57516 280.5
[M-H]- 720.57866 274.8
[M+NH4]+ 739.61976 282.4
[M+K]+ 760.54910 282.6
[M+H-H2O]+ 704.58320 261.8
[M+HCOO]- 766.58414 276.5
[M+CH3COO]- 780.59979 281.8
[M+Na-2H]- 742.56061 257.7
[M]+ 721.58539 272.9
[M]- 721.58649 272.9
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.