CID 168499369

Chebi:197334

Structural Information

Molecular Formula
C36H59N3O27
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O
InChI
InChI=1S/C36H59N3O27/c1-10(44)37-19-13(47)4-35(33(56)57,65-29(19)22(50)15(49)6-40)63-16(7-41)23(51)30-20(38-11(2)45)14(48)5-36(66-30,34(58)59)64-28-18(9-43)61-32(26(54)25(28)53)62-27-17(8-42)60-31(55)21(24(27)52)39-12(3)46/h13-32,40-43,47-55H,4-9H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31?,32-,35+,36+/m0/s1
InChIKey
KSAGJCQNHYMMCH-DVTRKUHYSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.3336 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.340876 295.0
[M+Na]+ 988.322818 287.9
[M-H]- 964.326324 296.9
[M+NH4]+ 983.367423 294.1
[M+K]+ 1004.296758 289.7
[M+H-H2O]+ 948.330860 287.1
[M+HCOO]- 1010.331801 294.4
[M+CH3COO]- 1024.347451 296.8
[M+Na-2H]- 986.308266 330.2
[M]+ 965.33305142 295.2
[M]- 965.33414858 295.2
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.