CID 4626626

2(r)-hydroxy-2-methylbutyronitrile-beta-d-glucopyranoside

Structural Information

Molecular Formula
C11H19NO6
SMILES
CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3
InChIKey
WEWBWVMTOYUPHH-UHFFFAOYSA-N
Compound name
2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

48
References

362
Patents

261.12125 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12853 155.3
[M+Na]+ 284.11047 162.7
[M-H]- 260.11397 154.5
[M+NH4]+ 279.15507 167.3
[M+K]+ 300.08441 162.2
[M+H-H2O]+ 244.11851 144.5
[M+HCOO]- 306.11945 165.4
[M+CH3COO]- 320.13510 199.8
[M+Na-2H]- 282.09592 157.5
[M]+ 261.12070 149.8
[M]- 261.12180 149.8
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.