Amygdalin (C20H27NO11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.165696	200.5
[M+Na]+	480.147638	204.5
[M-H]-	456.151144	200.9
[M+NH4]+	475.192243	201.1
[M+K]+	496.121578	204.1
[M+H-H2O]+	440.155680	186.5
[M+HCOO]-	502.156621	202.4
[M+CH3COO]-	516.172271	230.8
[M+Na-2H]-	478.133086	196.3
[M]+	457.15787142	193.4
[M]-	457.15896858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.165696

200.5

[M+Na]+

480.147638

204.5

[M-H]-

456.151144

200.9

[M+NH4]+

475.192243

201.1

[M+K]+

496.121578

204.1

[M+H-H2O]+

440.155680

186.5

[M+HCOO]-

502.156621

202.4

[M+CH3COO]-

516.172271

230.8

[M+Na-2H]-

478.133086

196.3

[M]+

457.15787142

193.4

[M]-

457.15896858

193.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Amygdalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe