CID 118796895

Beta-d-galactosyl-(1->4)-beta-d-glucosyl-(1<->1)-n-tetradecanoylsphingosine

Structural Information

Molecular Formula
C44H83NO13
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C44H83NO13/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(48)32(45-36(49)28-26-24-22-20-17-14-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h25,27,32-35,37-44,46-48,50-54H,3-24,26,28-31H2,1-2H3,(H,45,49)/b27-25+/t32-,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44-/m0/s1
InChIKey
JUDDTKPKWSMGFS-BJVHSUDMSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

833.5864 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.59368 283.2
[M+Na]+ 856.57562 283.0
[M-H]- 832.57912 277.9
[M+NH4]+ 851.62022 287.2
[M+K]+ 872.54956 278.0
[M+H-H2O]+ 816.58366 270.6
[M+HCOO]- 878.58460 297.4
[M+CH3COO]- 892.60025 299.2
[M+Na-2H]- 854.56107 310.2
[M]+ 833.58585 287.7
[M]- 833.58695 287.7
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