CID 449164

4-o-(4,6-dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-d-lyxo-hexopyranosyl)-alpha-d-erythro-hexopyranose

Structural Information

Molecular Formula
C19H33NO13
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)CO
InChI
InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1
InChIKey
SNMISNLUIRCRQE-SFSRYZOZSA-N
Compound name
(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.1952 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.202476 209.6
[M+Na]+ 506.184418 210.7
[M-H]- 482.187924 201.7
[M+NH4]+ 501.229023 209.1
[M+K]+ 522.158358 210.6
[M+H-H2O]+ 466.192460 200.7
[M+HCOO]- 528.193401 211.6
[M+CH3COO]- 542.209051 233.1
[M+Na-2H]- 504.169866 234.8
[M]+ 483.19465142 209.5
[M]- 483.19574858 209.5
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

No patent data available for this compound.