PubChemLite - 6-(alpha-d-glucosaminyl)-1d-myo-inositol (C12H23NO10)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O

InChI

InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6?,7-,8-,9-,10+,11?,12-/m1/s1

InChIKey

HEPUIGACZYVUCD-PGVKBZDESA-N

Compound name

(1S,2R,4R,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

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]+	342.13948	175.8
[M+Na]+	364.12142	179.3
[M-H]-	340.12492	172.2
[M+NH4]+	359.16602	182.3
[M+K]+	380.09536	178.5
[M+H-H2O]+	324.12946	169.7
[M+HCOO]-	386.13040	180.8
[M+CH3COO]-	400.14605	203.2
[M+Na-2H]-	362.10687	170.7
[M]+	341.13165	168.9
[M]-	341.13275	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.13948

175.8

[M+Na]+

364.12142

179.3

[M-H]-

340.12492

172.2

[M+NH4]+

359.16602

182.3

[M+K]+

380.09536

178.5

[M+H-H2O]+

324.12946

169.7

[M+HCOO]-

386.13040

180.8

[M+CH3COO]-

400.14605

203.2

[M+Na-2H]-

362.10687

170.7

[M]+

341.13165

168.9

[M]-

341.13275

168.9

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

6-(alpha-d-glucosaminyl)-1d-myo-inositol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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