CID 168499371

Chebi:197339

Structural Information

Molecular Formula
C36H59N3O30S
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)COS(=O)(=O)O)CO)O
InChI
InChI=1S/C36H59N3O30S/c1-10(43)37-19-13(46)4-35(33(55)56,68-29(19)22(49)15(48)6-40)66-16(7-41)23(50)30-20(38-11(2)44)14(47)5-36(69-30,34(57)58)67-28-17(8-42)64-32(26(53)25(28)52)65-27-18(9-62-70(59,60)61)63-31(54)21(24(27)51)39-12(3)45/h13-32,40-42,46-54H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,55,56)(H,57,58)(H,59,60,61)/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
BJWWWNVSUWWREA-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-(sulfooxymethyl)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

1045.2904 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.2977 284.1
[M+Na]+ 1068.2796 286.9
[M+NH4]+ 1063.3242 288.3
[M+K]+ 1084.2536 289.2
[M-H]- 1044.2831 282.2
[M+Na-2H]- 1066.2651 315.4
[M]+ 1045.2899 287.0
[M]- 1045.2909 287.0
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.