CID 657043

2-(beta-d-glucopyranosyl)-5-methyl-1,3,4-oxadiazole

Structural Information

Molecular Formula
C9H14N2O6
SMILES
CC1=NN=C(O1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKey
HCSFWJQLIPWUFZ-JAJWTYFOSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

246.08519 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09247 153.3
[M+Na]+ 269.07441 161.2
[M-H]- 245.07791 154.1
[M+NH4]+ 264.11901 164.7
[M+K]+ 285.04835 160.6
[M+H-H2O]+ 229.08245 146.8
[M+HCOO]- 291.08339 166.2
[M+CH3COO]- 305.09904 183.5
[M+Na-2H]- 267.05986 154.6
[M]+ 246.08464 152.7
[M]- 246.08574 152.7
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

patents stripe