CID 90659260

(r)-3,4-dihydroxymandelonitrile beta-d-glucoside

Structural Information

Molecular Formula
C14H17NO8
SMILES
C1=CC(=C(C=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C14H17NO8/c15-4-9(6-1-2-7(17)8(18)3-6)22-14-13(21)12(20)11(19)10(5-16)23-14/h1-3,9-14,16-21H,5H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
GZROQPNGIUYLOP-GMDXDWKASA-N
Compound name
(2R)-2-(3,4-dihydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

327.09543 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.102706 171.6
[M+Na]+ 350.084648 178.9
[M-H]- 326.088154 171.1
[M+NH4]+ 345.129253 179.4
[M+K]+ 366.058588 177.0
[M+H-H2O]+ 310.092690 159.2
[M+HCOO]- 372.093631 179.8
[M+CH3COO]- 386.109281 208.1
[M+Na-2H]- 348.070096 170.2
[M]+ 327.09488142 164.7
[M]- 327.09597858 164.7
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.