PubChemLite - Prunasin (C14H17NO6)

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)O)O)O

InChI

InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

InChIKey

ZKSZEJFBGODIJW-GMDXDWKASA-N

Compound name

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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]+	296.11288	165.3
[M+Na]+	318.09482	172.5
[M-H]-	294.09832	166.6
[M+NH4]+	313.13942	175.3
[M+K]+	334.06876	169.8
[M+H-H2O]+	278.10286	152.5
[M+HCOO]-	340.10380	176.1
[M+CH3COO]-	354.11945	204.6
[M+Na-2H]-	316.08027	165.8
[M]+	295.10505	158.2
[M]-	295.10615	158.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

296.11288

165.3

[M+Na]+

318.09482

172.5

[M-H]-

294.09832

166.6

[M+NH4]+

313.13942

175.3

[M+K]+

334.06876

169.8

[M+H-H2O]+

278.10286

152.5

[M+HCOO]-

340.10380

176.1

[M+CH3COO]-

354.11945

204.6

[M+Na-2H]-

316.08027

165.8

[M]+

295.10505

158.2

[M]-

295.10615

158.2

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

Prunasin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe