CID 10010756

Chebi:145984

Structural Information

Molecular Formula
C35H60N2O21
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCCCCC(=O)OC)NC(=O)C)CO)O)O
InChI
InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-27(48)21(15-40)55-33(28(31)49)56-29-24(37-17(2)42)32(54-20(14-39)26(29)47)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/t18-,19+,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,35-/m0/s1
InChIKey
SHEDRPLGXZDJOE-VIXPEKPXSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.36884 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.37612 271.2
[M+Na]+ 867.35806 272.1
[M+NH4]+ 862.40266 272.8
[M+K]+ 883.33200 274.0
[M-H]- 843.36156 266.2
[M+Na-2H]- 865.34351 294.7
[M]+ 844.36829 271.3
[M]- 844.36939 271.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.