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 171.6
[M+Na]+ 350.08465 178.9
[M-H]- 326.08815 171.1
[M+NH4]+ 345.12925 179.4
[M+K]+ 366.05859 177.0
[M+H-H2O]+ 310.09269 159.2
[M+HCOO]- 372.09363 179.8
[M+CH3COO]- 386.10928 208.1
[M+Na-2H]- 348.07010 170.2
[M]+ 327.09488 164.7
[M]- 327.09598 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.