CID 129856752

4,6-dideoxy-4-{[(1s,5r,6s)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-d-xylo-hex-5-enopyranose

Structural Information

Molecular Formula
C13H17NO8
SMILES
C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O
InChI
InChI=1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/t6-,7+,9-,10-,11-,12+,13-/m0/s1
InChIKey
ZGWNRGISVMYHTF-KKXLKBQTSA-N
Compound name
(3S,4S,5R)-4,5-dihydroxy-6-oxo-3-[[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino]cyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.09543 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10271 168.3
[M+Na]+ 338.08465 174.2
[M-H]- 314.08815 169.4
[M+NH4]+ 333.12925 178.1
[M+K]+ 354.05859 172.0
[M+H-H2O]+ 298.09269 162.1
[M+HCOO]- 360.09363 179.9
[M+CH3COO]- 374.10928 201.9
[M+Na-2H]- 336.07010 166.2
[M]+ 315.09488 163.7
[M]- 315.09598 163.7
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.