CID 53477785

Chebi:185377

Structural Information

Molecular Formula
C48H89NO18
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C48H89NO18/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(53)31(49-36(54)26-24-22-20-17-12-10-8-6-4-2)30-62-46-42(60)39(57)44(34(28-51)64-46)67-48-43(61)40(58)45(35(29-52)65-48)66-47-41(59)38(56)37(55)33(27-50)63-47/h23,25,31-35,37-48,50-53,55-61H,3-22,24,26-30H2,1-2H3,(H,49,54)/b25-23+/t31-,32+,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48-/m0/s1
InChIKey
HJVQASFQICDJJP-GJXDXCKOSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

967.608 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.61528 306.9
[M+Na]+ 990.59722 307.1
[M+NH4]+ 985.64182 307.1
[M+K]+ 1006.5712 307.2
[M-H]- 966.60072 300.9
[M+Na-2H]- 988.58267 325.7
[M]+ 967.60745 306.0
[M]- 967.60855 306.0
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