CID 5271709

[(2r,3s,4r,5r,6r)-5-acetamido-3,4-dihydroxy-6-(1-naphthyloxy)tetrahydropyran-2-yl] hydrogen sulfate

Structural Information

Molecular Formula
C17H19NO9S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)OS(=O)(=O)O)O)O
InChI
InChI=1S/C17H19NO9S/c1-9(19)18-13-14(20)15(21)17(27-28(22,23)24)26-16(13)25-12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-17,20-21H,1H3,(H,18,19)(H,22,23,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKey
UKAHKHIQNFBNEC-NQNKBUKLSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.07806 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08534 185.7
[M+Na]+ 436.06728 190.0
[M-H]- 412.07078 189.3
[M+NH4]+ 431.11188 193.2
[M+K]+ 452.04122 189.2
[M+H-H2O]+ 396.07532 178.4
[M+HCOO]- 458.07626 194.5
[M+CH3COO]- 472.09191 217.5
[M+Na-2H]- 434.05273 189.4
[M]+ 413.07751 188.9
[M]- 413.07861 188.9
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.