CID 449164

Chembl1230193

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]+ 484.20248 209.6
[M+Na]+ 506.18442 210.7
[M-H]- 482.18792 201.7
[M+NH4]+ 501.22902 209.1
[M+K]+ 522.15836 210.6
[M+H-H2O]+ 466.19246 200.7
[M+HCOO]- 528.19340 211.6
[M+CH3COO]- 542.20905 233.1
[M+Na-2H]- 504.16987 234.8
[M]+ 483.19465 209.5
[M]- 483.19575 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.