CID 20057359

Beta-d-glucosyl-n-(hexacosanoyl)sphingosine

Structural Information

Molecular Formula
C50H97NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1-2H3,(H,51,54)/b39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1
InChIKey
DOIOUJPHIXRQFM-WBOUPBNQSA-N
Compound name
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

9
Patents

839.72144 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.72872 308.0
[M+Na]+ 862.71066 308.3
[M-H]- 838.71416 295.5
[M+NH4]+ 857.75526 303.7
[M+K]+ 878.68460 313.4
[M+H-H2O]+ 822.71870 304.4
[M+HCOO]- 884.71964 305.8
[M+CH3COO]- 898.73529 304.1
[M+Na-2H]- 860.69611 282.8
[M]+ 839.72089 302.0
[M]- 839.72199 302.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe