PubChemLite - 4-o-alpha-d-glucopyranosylmoranoline (C12H23NO9)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C12H23NO9/c14-2-4-11(7(17)5(16)1-13-4)22-12-10(20)9(19)8(18)6(3-15)21-12/h4-20H,1-3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1

InChIKey

GNVIYGFSOIHFHK-NIKVEEOSSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	326.14455	174.0
[M+Na]+	348.12649	176.9
[M-H]-	324.12999	169.0
[M+NH4]+	343.17109	180.0
[M+K]+	364.10043	175.0
[M+H-H2O]+	308.13453	167.4
[M+HCOO]-	370.13547	177.4
[M+CH3COO]-	384.15112	194.1
[M+Na-2H]-	346.11194	170.4
[M]+	325.13672	166.8
[M]-	325.13782	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.14455

174.0

[M+Na]+

348.12649

176.9

[M-H]-

324.12999

169.0

[M+NH4]+

343.17109

180.0

[M+K]+

364.10043

175.0

[M+H-H2O]+

308.13453

167.4

[M+HCOO]-

370.13547

177.4

[M+CH3COO]-

384.15112

194.1

[M+Na-2H]-

346.11194

170.4

[M]+

325.13672

166.8

[M]-

325.13782

166.8

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

4-o-alpha-d-glucopyranosylmoranoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe