CID 70789063

N-(2-hydroxyoctacosanoyl)phytosphingosine

Structural Information

Molecular Formula
C46H93NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43+,44?,45-/m0/s1
InChIKey
DBKCAORKYWPVII-NKRIFVGSSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.7054 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.71268 293.7
[M+Na]+ 762.69462 294.7
[M-H]- 738.69812 278.8
[M+NH4]+ 757.73922 290.4
[M+K]+ 778.66856 301.2
[M+H-H2O]+ 722.70266 289.1
[M+HCOO]- 784.70360 278.7
[M+CH3COO]- 798.71925 288.8
[M+Na-2H]- 760.68007 271.1
[M]+ 739.70485 287.4
[M]- 739.70595 287.4
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.