CID 131751525

(3r)-3,4-dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside

Structural Information

Molecular Formula
C11H19NO8
SMILES
C(C#N)C(CO)(COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2
InChIKey
NYBBODHIFBLFMJ-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

293.11105 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11833 160.8
[M+Na]+ 316.10027 166.7
[M-H]- 292.10377 157.3
[M+NH4]+ 311.14487 170.0
[M+K]+ 332.07421 166.4
[M+H-H2O]+ 276.10831 149.7
[M+HCOO]- 338.10925 168.4
[M+CH3COO]- 352.12490 200.4
[M+Na-2H]- 314.08572 162.4
[M]+ 293.11050 154.6
[M]- 293.11160 154.6
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.