CID 137321184

N-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octan-2-yl]icosanamide

Structural Information

Molecular Formula
C46H82N2O10
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCC2=CC=CC=C2)O)O
InChI
InChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1
InChIKey
XSVXHEMLPLUNSG-DOWKDNTMSA-N
Compound name
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

822.5969 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.60418 295.8
[M+Na]+ 845.58612 298.8
[M+NH4]+ 840.63072 294.2
[M+K]+ 861.56006 298.4
[M-H]- 821.58962 290.7
[M+Na-2H]- 843.57157 294.1
[M]+ 822.59635 294.7
[M]- 822.59745 294.7
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