CID 70789070

N-(2-hydroxytricontanoyl)phytosphingosine

Structural Information

Molecular Formula
C48H97NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1
InChIKey
SUMICAUIGCVDPI-NSGMLZANSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.7367 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.74398 299.7
[M+Na]+ 790.72592 300.5
[M-H]- 766.72942 284.1
[M+NH4]+ 785.77052 296.4
[M+K]+ 806.69986 307.7
[M+H-H2O]+ 750.73396 295.0
[M+HCOO]- 812.73490 284.0
[M+CH3COO]- 826.75055 294.0
[M+Na-2H]- 788.71137 276.4
[M]+ 767.73615 293.6
[M]- 767.73725 293.6
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.