CID 656516

Amygdalin

Structural Information

Molecular Formula
C20H27NO11
SMILES
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
InChIKey
XUCIJNAGGSZNQT-JHSLDZJXSA-N
Compound name
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

729
References

11933
Patents

457.15842 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16570 200.5
[M+Na]+ 480.14764 204.5
[M-H]- 456.15114 200.9
[M+NH4]+ 475.19224 201.1
[M+K]+ 496.12158 204.1
[M+H-H2O]+ 440.15568 186.5
[M+HCOO]- 502.15662 202.4
[M+CH3COO]- 516.17227 230.8
[M+Na-2H]- 478.13309 196.3
[M]+ 457.15787 193.4
[M]- 457.15897 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.