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]+ 328.10271 169.5
[M+Na]+ 350.08465 177.0
[M+NH4]+ 345.12925 169.4
[M+K]+ 366.05859 173.2
[M-H]- 326.08815 161.9
[M+Na-2H]- 348.07010 166.9
[M]+ 327.09488 167.0
[M]- 327.09598 167.0
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.