PubChemLite - 4-hydroxyphenylacetonitrile triacetylrhamnoside (C20H23NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C20H23NO8/c1-11-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(25-11)29-16-7-5-15(6-8-16)9-10-21/h5-8,11,17-20H,9H2,1-4H3/t11-,17-,18+,19+,20-/m0/s1

InChIKey

CRZLVGUYFBECND-FXCHBBSNSA-N

Compound name

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-(cyanomethyl)phenoxy]-2-methyloxan-3-yl] acetate

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]+	406.14964	187.4
[M+Na]+	428.13158	194.7
[M-H]-	404.13508	193.1
[M+NH4]+	423.17618	195.7
[M+K]+	444.10552	194.5
[M+H-H2O]+	388.13962	173.1
[M+HCOO]-	450.14056	200.9
[M+CH3COO]-	464.15621	231.9
[M+Na-2H]-	426.11703	184.8
[M]+	405.14181	188.4
[M]-	405.14291	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14964

187.4

[M+Na]+

428.13158

194.7

[M-H]-

404.13508

193.1

[M+NH4]+

423.17618

195.7

[M+K]+

444.10552

194.5

[M+H-H2O]+

388.13962

173.1

[M+HCOO]-

450.14056

200.9

[M+CH3COO]-

464.15621

231.9

[M+Na-2H]-

426.11703

184.8

[M]+

405.14181

188.4

[M]-

405.14291

188.4

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

4-hydroxyphenylacetonitrile triacetylrhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe