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]+ 966.34088 295.0
[M+Na]+ 988.32282 287.9
[M-H]- 964.32632 296.9
[M+NH4]+ 983.36742 294.1
[M+K]+ 1004.2968 289.7
[M+H-H2O]+ 948.33086 287.1
[M+HCOO]- 1010.3318 294.4
[M+CH3COO]- 1024.3475 296.8
[M+Na-2H]- 986.30827 330.2
[M]+ 965.33305 295.2
[M]- 965.33415 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.