CID 10629242

N-[(2s,3r)-3-hydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]docosanamide

Structural Information

Molecular Formula
C48H95NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48+/m0/s1
InChIKey
QGIBZDMLHXRKDN-BHDOBEISSA-N
Compound name
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.70575 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.71303 304.9
[M+Na]+ 836.69497 304.9
[M-H]- 812.69847 292.3
[M+NH4]+ 831.73957 300.3
[M+K]+ 852.66891 309.6
[M+H-H2O]+ 796.70301 301.4
[M+HCOO]- 858.70395 302.5
[M+CH3COO]- 872.71960 299.8
[M+Na-2H]- 834.68042 279.8
[M]+ 813.70520 298.8
[M]- 813.70630 298.8
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

No patent data available for this compound.