PubChemLite - 2-(acetylamino)-1,5-anhydro-2-deoxy-4-o-b-d-galactopyranosyl-d-arabino-hex-1-enitol (C14H23NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CO[C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO

InChI

InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-8(3-17)13(9(6)19)25-14-12(22)11(21)10(20)7(2-16)24-14/h4,7-14,16-17,19-22H,2-3H2,1H3,(H,15,18)/t7-,8-,9-,10+,11+,12-,13-,14+/m1/s1

InChIKey

MIDRXTGJGROJRO-JFXDCXPESA-N

Compound name

N-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-yl]acetamide

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]+	366.13948	181.8
[M+Na]+	388.12142	184.7
[M-H]-	364.12492	181.6
[M+NH4]+	383.16602	187.2
[M+K]+	404.09536	185.6
[M+H-H2O]+	348.12946	174.5
[M+HCOO]-	410.13040	189.7
[M+CH3COO]-	424.14605	209.1
[M+Na-2H]-	386.10687	179.5
[M]+	365.13165	179.7
[M]-	365.13275	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.13948

181.8

[M+Na]+

388.12142

184.7

[M-H]-

364.12492

181.6

[M+NH4]+

383.16602

187.2

[M+K]+

404.09536

185.6

[M+H-H2O]+

348.12946

174.5

[M+HCOO]-

410.13040

189.7

[M+CH3COO]-

424.14605

209.1

[M+Na-2H]-

386.10687

179.5

[M]+

365.13165

179.7

[M]-

365.13275

179.7

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

2-(acetylamino)-1,5-anhydro-2-deoxy-4-o-b-d-galactopyranosyl-d-arabino-hex-1-enitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe